3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid

C110H175BrCl2FIN8O25S8 — CID 158839011

IUPAC3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)(Cc1ccc(Br)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(C(C)(C)C)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(Cl)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(Cl)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(F)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(I)cc1)NCCCS(=O)(=O)O.COc1ccc(CC(C)(C)NCCCS(=O)(=O)O)cc1.Cc1ccc(CC(C)(C)NCCCS(=O)(=O)O)cc1
InChIInChI=1S/C17H29NO3S.C14H23NO4S.C14H23NO3S.C13H20BrNO3S.2C13H20ClNO3S.C13H20FNO3S.C13H20INO3S/c1-16(2,3)15-9-7-14(8-10-15)13-17(4,5)18-11-6-12-22(19,20)21;1-14(2,15-9-4-10-20(16,17)18)11-12-5-7-13(19-3)8-6-12;1-12-5-7-13(8-6-12)11-14(2,3)15-9-4-10-19(16,17)18;5*1-13(2,15-8-3-9-19(16,17)18)10-11-4-6-12(14)7-5-11/h7-10,18H,6,11-13H2,1-5H3,(H,19,20,21);5-8,15H,4,9-11H2,1-3H3,(H,16,17,18);5-8,15H,4,9-11H2,1-3H3,(H,16,17,18);5*4-7,15H,3,8-10H2,1-2H3,(H,16,17,18)
InChIKeyIXZPEXHZXYPWFZ-UHFFFAOYSA-N
MW2562.89 g/mol
LogP19.43
Rot. Bonds57

About 3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid

3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 158839011) has the molecular formula C110H175BrCl2FIN8O25S8 and a molecular weight of 2562.89 g/mol. Its IUPAC name is 3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid
PubChem CID158839011
Molecular FormulaC110H175BrCl2FIN8O25S8
Molecular Weight2562.89 g/mol
Exact Mass2558.80
IUPAC Name3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)(Cc1ccc(Br)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(C(C)(C)C)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(Cl)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(Cl)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(F)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(I)cc1)NCCCS(=O)(=O)O.COc1ccc(CC(C)(C)NCCCS(=O)(=O)O)cc1.Cc1ccc(CC(C)(C)NCCCS(=O)(=O)O)cc1
InChIInChI=1S/C17H29NO3S.C14H23NO4S.C14H23NO3S.C13H20BrNO3S.2C13H20ClNO3S.C13H20FNO3S.C13H20INO3S/c1-16(2,3)15-9-7-14(8-10-15)13-17(4,5)18-11-6-12-22(19,20)21;1-14(2,15-9-4-10-20(16,17)18)11-12-5-7-13(19-3)8-6-12;1-12-5-7-13(8-6-12)11-14(2,3)15-9-4-10-19(16,17)18;5*1-13(2,15-8-3-9-19(16,17)18)10-11-4-6-12(14)7-5-11/h7-10,18H,6,11-13H2,1-5H3,(H,19,20,21);5-8,15H,4,9-11H2,1-3H3,(H,16,17,18);5-8,15H,4,9-11H2,1-3H3,(H,16,17,18);5*4-7,15H,3,8-10H2,1-2H3,(H,16,17,18)
InChIKeyIXZPEXHZXYPWFZ-UHFFFAOYSA-N
XLogP19.43
TPSA540.43 Ų
H-Bond Donors16
H-Bond Acceptors25
Rotatable Bonds57
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002562.89
LogP ≤ 519.43
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid with MolForge

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Related Compounds

3-[[1-(3-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(3-chlorophenyl)-1-hydroxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-chlorophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(3-fluorophenyl)-1-hydroxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(3-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-methoxy-1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-methoxy-2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid)
CID 158907454
3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid
CID 11976815
3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid
CID 58052916
bis(4-tert-butylphenyl)iodanium;bis(4-cyclohexylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-methylphenyl)iodanium;bis[4-[(2-methylpropan-2-yl)oxy]phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;(4-bromophenyl)-phenyliodanium;(4-chlorophenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-(4-propan-2-ylphenyl)iodanium;(3,5-dimethylphenyl)-(4-methylphenyl)iodanium;(3,5-dimethylphenyl)-(4-propan-2-ylphenyl)iodanium;diphenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-iodophenyl)-phenyliodanium;(4-methoxyphenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium;(4-nitrophenyl)-phenyliodanium;phenyl-(4-propan-2-ylphenyl)iodanium
CID 167531449
2-(4-methoxyphenyl)-1-(4-methylphenyl)propan-2-ol
CID 60798775
4-bromo-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]benzamide
CID 11291032
1-(4-methoxyphenyl)-2-methyl-N-(3-phenylpropyl)propan-2-amine
CID 22640922
3-(4-iodoanilino)propane-1-sulfonic acid
CID 14763212
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-(4-methylphenoxy)propan-2-ol;hydrochloride
CID 22640931
(2R)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-methylpropanal
CID 42177102
2-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)propan-2-yl]acetamide
CID 113091682
1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene
CID 159755726

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid (CID 158839011) is 3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid is CC(C)(Cc1ccc(Br)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(C(C)(C)C)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(Cl)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(Cl)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(F)cc1)NCCCS(=O)(=O)O.CC(C)(Cc1ccc(I)cc1)NCCCS(=O)(=O)O.COc1ccc(CC(C)(C)NCCCS(=O)(=O)O)cc1.Cc1ccc(CC(C)(C)NCCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is IXZPEXHZXYPWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3S.C14H23NO4S.C14H23NO3S.C13H20BrNO3S.2C13H20ClNO3S.C13H20FNO3S.C13H20INO3S/c1-16(2,3)15-9-7-14(8-10-15)13-17(4,5)18-11-6-12-22(19,20)21;1-14(2,15-9-4-10-20(16,17)18)11-12-5-7-13(19-3)8-6-12;1-12-5-7-13(8-6-12)11-14(2,3)15-9-4-10-19(16,17)18;5*1-13(2,15-8-3-9-19(16,17)18)10-11-4-6-12(14)7-5-11/h7-10,18H,6,11-13H2,1-5H3,(H,19,20,21);5-8,15H,4,9-11H2,1-3H3,(H,16,17,18);5-8,15H,4,9-11H2,1-3H3,(H,16,17,18);5*4-7,15H,3,8-10H2,1-2H3,(H,16,17,18).
What are the key properties of 3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid?
3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 2562.89 g/mol, XLogP of 19.43, 57 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;bis(3-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid);3-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-iodophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[2-methyl-1-(4-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 158839011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).