3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid

C15H19NO7S2 — CID 119257853

IUPAC3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CS(=O)(=O)C2CCCC2)cc(C(=O)O)c1
InChIInChI=1S/C15H19NO7S2/c1-24(20,21)13-7-10(15(18)19)6-11(8-13)16-14(17)9-25(22,23)12-4-2-3-5-12/h6-8,12H,2-5,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyAOURZFJAJUDIFX-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.08
Rot. Bonds6

About 3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid

3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid (PubChem CID 119257853) has the molecular formula C15H19NO7S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
PubChem CID119257853
Molecular FormulaC15H19NO7S2
Molecular Weight389.45 g/mol
Exact Mass389.06
IUPAC Name3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CS(=O)(=O)C2CCCC2)cc(C(=O)O)c1
InChIInChI=1S/C15H19NO7S2/c1-24(20,21)13-7-10(15(18)19)6-11(8-13)16-14(17)9-25(22,23)12-4-2-3-5-12/h6-8,12H,2-5,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyAOURZFJAJUDIFX-UHFFFAOYSA-N
XLogP1.08
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257723
3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257879
3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257901
3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid
CID 119257803
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
CID 119257900
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid
CID 119257713
3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
CID 119257846
3-methylsulfonyl-5-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)benzoic acid
CID 119257791
3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
CID 119257758

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid (CID 119257853) is 3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(NC(=O)CS(=O)(=O)C2CCCC2)cc(C(=O)O)c1.
What is the InChIKey of 3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid?
The InChIKey is AOURZFJAJUDIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7S2/c1-24(20,21)13-7-10(15(18)19)6-11(8-13)16-14(17)9-25(22,23)12-4-2-3-5-12/h6-8,12H,2-5,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid?
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid has a molecular weight of 389.45 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 119257853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).