3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid

C13H10N2O4S2 — CID 43443051

IUPAC3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid
SMILESN#Cc1cccc(CS(=O)(=O)Nc2ccsc2C(=O)O)c1
InChIInChI=1S/C13H10N2O4S2/c14-7-9-2-1-3-10(6-9)8-21(18,19)15-11-4-5-20-12(11)13(16)17/h1-6,15H,8H2,(H,16,17)
InChIKeyJAJVXNRVAFBDOR-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.26
Rot. Bonds5

About 3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid

3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid (PubChem CID 43443051) has the molecular formula C13H10N2O4S2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid
PubChem CID43443051
Molecular FormulaC13H10N2O4S2
Molecular Weight322.37 g/mol
Exact Mass322.01
IUPAC Name3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid
SMILESN#Cc1cccc(CS(=O)(=O)Nc2ccsc2C(=O)O)c1
InChIInChI=1S/C13H10N2O4S2/c14-7-9-2-1-3-10(6-9)8-21(18,19)15-11-4-5-20-12(11)13(16)17/h1-6,15H,8H2,(H,16,17)
InChIKeyJAJVXNRVAFBDOR-UHFFFAOYSA-N
XLogP2.26
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid
CID 43475040
3-[(4-cyanophenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 43442992
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
3-[(4-cyano-2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 106996494
3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 103234348
3-(thiophen-2-ylsulfonylmethyl)benzonitrile
CID 2819655
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide
CID 114616443
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
N-(2-bromo-4-cyanophenyl)-1-phenylmethanesulfonamide
CID 103580549
1-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclobutyl]methanesulfonamide
CID 115902984
N-(4-amino-3-methylphenyl)-1-(3-cyanophenyl)methanesulfonamide
CID 43604837

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid (CID 43443051) is 3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid is N#Cc1cccc(CS(=O)(=O)Nc2ccsc2C(=O)O)c1.
What is the InChIKey of 3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid?
The InChIKey is JAJVXNRVAFBDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S2/c14-7-9-2-1-3-10(6-9)8-21(18,19)15-11-4-5-20-12(11)13(16)17/h1-6,15H,8H2,(H,16,17).
What are the key properties of 3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid?
3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43443051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).