2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid

C13H18ClNO4S2 — CID 14536760

IUPAC2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S2/c14-11-4-6-12(7-5-11)21(18,19)15-8-2-1-3-9-20-10-13(16)17/h4-7,15H,1-3,8-10H2,(H,16,17)
InChIKeyQBLVFHQQLDUYTM-UHFFFAOYSA-N
MW351.88 g/mol
LogP2.61
Rot. Bonds10

About 2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid

2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid (PubChem CID 14536760) has the molecular formula C13H18ClNO4S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid
PubChem CID14536760
Molecular FormulaC13H18ClNO4S2
Molecular Weight351.88 g/mol
Exact Mass351.04
IUPAC Name2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S2/c14-11-4-6-12(7-5-11)21(18,19)15-8-2-1-3-9-20-10-13(16)17/h4-7,15H,1-3,8-10H2,(H,16,17)
InChIKeyQBLVFHQQLDUYTM-UHFFFAOYSA-N
XLogP2.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid?
The IUPAC name of 2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid (CID 14536760) is 2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid?
The canonical SMILES for 2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid is O=C(O)CSCCCCCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid?
The InChIKey is QBLVFHQQLDUYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S2/c14-11-4-6-12(7-5-11)21(18,19)15-8-2-1-3-9-20-10-13(16)17/h4-7,15H,1-3,8-10H2,(H,16,17).
What are the key properties of 2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid?
2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid has a molecular weight of 351.88 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid is sourced from PubChem (CID 14536760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).