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'}

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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).