3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid

C13H20ClNO3S — CID 59771737

IUPAC3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)(Cc1cccc(Cl)c1)NCCCS(=O)(=O)O
InChIInChI=1S/C13H20ClNO3S/c1-13(2,15-7-4-8-19(16,17)18)10-11-5-3-6-12(14)9-11/h3,5-6,9,15H,4,7-8,10H2,1-2H3,(H,16,17,18)
InChIKeyHUFKGCUSLWWEHG-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.53
Rot. Bonds7

About 3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid

3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 59771737) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid
PubChem CID59771737
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)(Cc1cccc(Cl)c1)NCCCS(=O)(=O)O
InChIInChI=1S/C13H20ClNO3S/c1-13(2,15-7-4-8-19(16,17)18)10-11-5-3-6-12(14)9-11/h3,5-6,9,15H,4,7-8,10H2,1-2H3,(H,16,17,18)
InChIKeyHUFKGCUSLWWEHG-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid
CID 59771461
3-[[2-methyl-1-(4-propoxyphenyl)propan-2-yl]amino]propane-1-sulfonic acid
CID 11976815
2-[(3-chlorophenyl)methylamino]ethanesulfonic acid
CID 18439273
3-(5-chloro-2-methylanilino)propane-1-sulfonic acid
CID 12544213
3-[[2-methyl-4-(4-methylphenyl)butan-2-yl]amino]propane-1-sulfonic acid
CID 58052916
N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine
CID 19865267
3-[(3-chlorophenyl)methylamino]-3-methylbutanamide
CID 104580168
N-[4-(3-chlorophenyl)butyl]propane-1-sulfonamide
CID 110601627
3-[2-(3-chlorophenyl)propan-2-ylamino]-N-methylpropane-1-sulfonamide
CID 86782221
1-chloro-3-(2,2,2-tribromoethyl)benzene
CID 54491677
4-(3-chlorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 81021801
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid (CID 59771737) is 3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid is CC(C)(Cc1cccc(Cl)c1)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is HUFKGCUSLWWEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-13(2,15-7-4-8-19(16,17)18)10-11-5-3-6-12(14)9-11/h3,5-6,9,15H,4,7-8,10H2,1-2H3,(H,16,17,18).
What are the key properties of 3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid?
3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 305.83 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).