2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid

C10H10N2O5S — CID 115411259

IUPAC2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NS(=O)(=O)CC#N)c1
InChIInChI=1S/C10H10N2O5S/c1-17-7-2-3-8(10(13)14)9(6-7)12-18(15,16)5-4-11/h2-3,6,12H,5H2,1H3,(H,13,14)
InChIKeyKSKCNGXTXJWJCH-UHFFFAOYSA-N
MW270.27 g/mol
LogP0.66
Rot. Bonds5

About 2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid

2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid (PubChem CID 115411259) has the molecular formula C10H10N2O5S and a molecular weight of 270.27 g/mol. Its IUPAC name is 2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid
PubChem CID115411259
Molecular FormulaC10H10N2O5S
Molecular Weight270.27 g/mol
Exact Mass270.03
IUPAC Name2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NS(=O)(=O)CC#N)c1
InChIInChI=1S/C10H10N2O5S/c1-17-7-2-3-8(10(13)14)9(6-7)12-18(15,16)5-4-11/h2-3,6,12H,5H2,1H3,(H,13,14)
InChIKeyKSKCNGXTXJWJCH-UHFFFAOYSA-N
XLogP0.66
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(tert-butylsulfonylamino)-4-methoxybenzoic acid
CID 113303117
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
2-(cyclopropylsulfonylamino)-4-methoxybenzoic acid
CID 78920269
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
CID 114009470
4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
CID 115411059
2-(2,2-dimethylhydrazinyl)-4-methoxybenzoic acid
CID 83025083
4-methoxy-2-(phenacylamino)benzoic acid
CID 595749
2-[(5-fluoro-3-pyridinyl)sulfonylamino]-4-methoxybenzoic acid
CID 138041129
4-methoxy-2-[(1-phenylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 166198354
2-[(2,4-dimethoxyphenyl)sulfamoyl]acetic acid
CID 28774020
4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid
CID 81304860

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid?
The IUPAC name of 2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid (CID 115411259) is 2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid?
The canonical SMILES for 2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NS(=O)(=O)CC#N)c1.
What is the InChIKey of 2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid?
The InChIKey is KSKCNGXTXJWJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5S/c1-17-7-2-3-8(10(13)14)9(6-7)12-18(15,16)5-4-11/h2-3,6,12H,5H2,1H3,(H,13,14).
What are the key properties of 2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid?
2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid has a molecular weight of 270.27 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid is sourced from PubChem (CID 115411259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).