3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid

C16H24BrNO3S — CID 90714212

IUPAC3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
SMILESCC(C)C[C@H](C=Cc1ccc(Br)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C16H24BrNO3S/c1-13(2)12-16(18-10-3-11-22(19,20)21)9-6-14-4-7-15(17)8-5-14/h4-9,13,16,18H,3,10-12H2,1-2H3,(H,19,20,21)/t16-/m0/s1
InChIKeyNVDMTJQLDDUFSE-INIZCTEOSA-N
MW390.34 g/mol
LogP3.74
Rot. Bonds9

About 3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid

3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid (PubChem CID 90714212) has the molecular formula C16H24BrNO3S and a molecular weight of 390.34 g/mol. Its IUPAC name is 3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
PubChem CID90714212
Molecular FormulaC16H24BrNO3S
Molecular Weight390.34 g/mol
Exact Mass389.07
IUPAC Name3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
SMILESCC(C)C[C@H](C=Cc1ccc(Br)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C16H24BrNO3S/c1-13(2)12-16(18-10-3-11-22(19,20)21)9-6-14-4-7-15(17)8-5-14/h4-9,13,16,18H,3,10-12H2,1-2H3,(H,19,20,21)/t16-/m0/s1
InChIKeyNVDMTJQLDDUFSE-INIZCTEOSA-N
XLogP3.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.74
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-[[(E,3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771595
3-[[(E,3S)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771729
3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 91420498
3-[[(E,3S)-1-(4-bromophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771633
4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid
CID 171935013
3-[[(E)-1-(4-fluorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 58724654
3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771576
(E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine
CID 143236237
(E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine
CID 142978499
(E)-1-(4-bromophenyl)-N-(3-hydroxysulfanylpropyl)-4-methylpent-1-en-3-amine
CID 142978258
3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 90946996
3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid
CID 58931864

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid (CID 90714212) is 3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid is CC(C)C[C@H](C=Cc1ccc(Br)cc1)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid?
The InChIKey is NVDMTJQLDDUFSE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24BrNO3S/c1-13(2)12-16(18-10-3-11-22(19,20)21)9-6-14-4-7-15(17)8-5-14/h4-9,13,16,18H,3,10-12H2,1-2H3,(H,19,20,21)/t16-/m0/s1.
What are the key properties of 3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid?
3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid has a molecular weight of 390.34 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 90714212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).