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

C15H18ClNO3S — CID 63118862

IUPAC4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSCC1CCCC1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H18ClNO3S/c16-12-6-5-11(15(19)20)7-13(12)17-14(18)9-21-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2,(H,17,18)(H,19,20)
InChIKeyLJCRIFCKJCASST-UHFFFAOYSA-N
MW327.83 g/mol
LogP3.90
Rot. Bonds6

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

4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 63118862) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is 4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid
PubChem CID63118862
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSCC1CCCC1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H18ClNO3S/c16-12-6-5-11(15(19)20)7-13(12)17-14(18)9-21-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2,(H,17,18)(H,19,20)
InChIKeyLJCRIFCKJCASST-UHFFFAOYSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 114231235
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4-chloro-3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 22782039
4-chloro-3-[(2-piperidin-1-ylacetyl)amino]benzoic acid
CID 43659203
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CID 63407663
4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid
CID 62210412
4-chloro-3-[[2-(3-hydroxypiperidin-1-yl)acetyl]amino]benzoic acid
CID 60702556
4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid
CID 115965515
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)acetamide
CID 106494309
3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid
CID 63514209
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid (CID 63118862) is 4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid is O=C(CSCC1CCCC1)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is LJCRIFCKJCASST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c16-12-6-5-11(15(19)20)7-13(12)17-14(18)9-21-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid?
4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 327.83 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 63118862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).