4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid

C16H19N3O4S — CID 138031870

IUPAC4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1cnn(C2CCCC2)c1
InChIInChI=1S/C16H19N3O4S/c1-18(13-8-6-12(7-9-13)16(20)21)24(22,23)15-10-17-19(11-15)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H,20,21)
InChIKeyMDMSTEZZEHVKFV-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.52
Rot. Bonds5

About 4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid

4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid (PubChem CID 138031870) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid
PubChem CID138031870
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1cnn(C2CCCC2)c1
InChIInChI=1S/C16H19N3O4S/c1-18(13-8-6-12(7-9-13)16(20)21)24(22,23)15-10-17-19(11-15)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H,20,21)
InChIKeyMDMSTEZZEHVKFV-UHFFFAOYSA-N
XLogP2.52
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid?
The IUPAC name of 4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid (CID 138031870) is 4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid?
The canonical SMILES for 4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid is CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1cnn(C2CCCC2)c1.
What is the InChIKey of 4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid?
The InChIKey is MDMSTEZZEHVKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-18(13-8-6-12(7-9-13)16(20)21)24(22,23)15-10-17-19(11-15)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H,20,21).
What are the key properties of 4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid?
4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid has a molecular weight of 349.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopentylpyrazol-4-yl)sulfonyl-methylamino]benzoic acid is sourced from PubChem (CID 138031870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).