3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid

C15H22ClNO3S — CID 59771576

IUPAC3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
SMILESCC(C)[C@@H](/C=C/c1ccc(Cl)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C15H22ClNO3S/c1-12(2)15(17-10-3-11-21(18,19)20)9-6-13-4-7-14(16)8-5-13/h4-9,12,15,17H,3,10-11H2,1-2H3,(H,18,19,20)/b9-6+/t15-/m1/s1
InChIKeyCDYLPTZOWTWEIB-RZIFZGNASA-N
MW331.87 g/mol
LogP3.25
Rot. Bonds8

About 3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid

3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid (PubChem CID 59771576) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
PubChem CID59771576
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
SMILESCC(C)[C@@H](/C=C/c1ccc(Cl)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C15H22ClNO3S/c1-12(2)15(17-10-3-11-21(18,19)20)9-6-13-4-7-14(16)8-5-13/h4-9,12,15,17H,3,10-11H2,1-2H3,(H,18,19,20)/b9-6+/t15-/m1/s1
InChIKeyCDYLPTZOWTWEIB-RZIFZGNASA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.25
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'}

Analyze 3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(E)-1-(4-fluorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 58724654
3-[[(E,3S)-1-(4-bromophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771633
3-[[(E,3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771595
3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 90714212
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,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 59771530
3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid
CID 72557327
3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287
4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
CID 134087004
(E)-4-(4-chlorophenyl)-N-ethylbut-3-en-2-amine
CID 103092390
(E)-4-(4-chlorophenyl)but-3-en-2-ol
CID 11019514

Frequently Asked Questions

What is the IUPAC name of 3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid (CID 59771576) is 3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid is CC(C)[C@@H](/C=C/c1ccc(Cl)cc1)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid?
The InChIKey is CDYLPTZOWTWEIB-RZIFZGNASA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-12(2)15(17-10-3-11-21(18,19)20)9-6-13-4-7-14(16)8-5-13/h4-9,12,15,17H,3,10-11H2,1-2H3,(H,18,19,20)/b9-6+/t15-/m1/s1.
What are the key properties of 3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid?
3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid has a molecular weight of 331.87 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).