3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid

C13H15N3O5S — CID 87579481

IUPAC3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H]1CCN(C#N)C1
InChIInChI=1S/C13H15N3O5S/c1-21-11-3-2-9(13(17)18)6-12(11)22(19,20)15-10-4-5-16(7-10)8-14/h2-3,6,10,15H,4-5,7H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyNKMJGZYFDXWCBK-SNVBAGLBSA-N
MW325.35 g/mol
LogP0.23
Rot. Bonds5

About 3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid

3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid (PubChem CID 87579481) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid
PubChem CID87579481
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H]1CCN(C#N)C1
InChIInChI=1S/C13H15N3O5S/c1-21-11-3-2-9(13(17)18)6-12(11)22(19,20)15-10-4-5-16(7-10)8-14/h2-3,6,10,15H,4-5,7H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyNKMJGZYFDXWCBK-SNVBAGLBSA-N
XLogP0.23
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-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

3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218
(3R)-3-[(5-amino-2-methoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylic acid
CID 68799883
4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641
cis-(1R,3S)-3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylic acid
CID 120677585
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
N-cyclopentyl-2-methoxy-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 4060589
3-(cyclopentylsulfamoyl)-4-methoxy-N-pyrrolidin-3-ylbenzamide
CID 119450739
3-(cyclopentylsulfamoyl)-4-methoxy-N-(4-methylcyclohexyl)benzamide
CID 2579929
3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid
CID 102695480
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-(cyclopropylsulfamoyl)-4-methoxybenzamide
CID 124727033
3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249130

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid (CID 87579481) is 3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H]1CCN(C#N)C1.
What is the InChIKey of 3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid?
The InChIKey is NKMJGZYFDXWCBK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-21-11-3-2-9(13(17)18)6-12(11)22(19,20)15-10-4-5-16(7-10)8-14/h2-3,6,10,15H,4-5,7H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of 3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid?
3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid has a molecular weight of 325.35 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-cyanopyrrolidin-3-yl]sulfamoyl]-4-methoxybenzoic acid is sourced from PubChem (CID 87579481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).