4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid

C14H18ClNO4S — CID 107753190

IUPAC4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid
SMILESCCCCCS(=O)CC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-2-3-4-7-21(20)9-13(17)16-12-8-10(14(18)19)5-6-11(12)15/h5-6,8H,2-4,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyQMBIUDMYYHUMHK-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.92
Rot. Bonds8

About 4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid

4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid (PubChem CID 107753190) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid
PubChem CID107753190
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid
SMILESCCCCCS(=O)CC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-2-3-4-7-21(20)9-13(17)16-12-8-10(14(18)19)5-6-11(12)15/h5-6,8H,2-4,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyQMBIUDMYYHUMHK-UHFFFAOYSA-N
XLogP2.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid?
The IUPAC name of 4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid (CID 107753190) is 4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid is CCCCCS(=O)CC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid?
The InChIKey is QMBIUDMYYHUMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-2-3-4-7-21(20)9-13(17)16-12-8-10(14(18)19)5-6-11(12)15/h5-6,8H,2-4,7,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid?
4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid has a molecular weight of 331.82 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid is sourced from PubChem (CID 107753190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).