5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid

C13H10N2O4S2 — CID 43475040

IUPAC5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid
SMILESN#Cc1cccc(CS(=O)(=O)Nc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C13H10N2O4S2/c14-7-9-2-1-3-10(6-9)8-21(18,19)15-12-5-4-11(20-12)13(16)17/h1-6,15H,8H2,(H,16,17)
InChIKeyLNJGBQMNFYGRCW-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.26
Rot. Bonds5

About 5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid

5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid (PubChem CID 43475040) has the molecular formula C13H10N2O4S2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid
PubChem CID43475040
Molecular FormulaC13H10N2O4S2
Molecular Weight322.37 g/mol
Exact Mass322.01
IUPAC Name5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid
SMILESN#Cc1cccc(CS(=O)(=O)Nc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C13H10N2O4S2/c14-7-9-2-1-3-10(6-9)8-21(18,19)15-12-5-4-11(20-12)13(16)17/h1-6,15H,8H2,(H,16,17)
InChIKeyLNJGBQMNFYGRCW-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

3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid
CID 43443051
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
1-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclobutyl]methanesulfonamide
CID 115902984
1-(3-cyanophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 55151849
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
1-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclohexyl]methanesulfonamide
CID 62519734
1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide
CID 114616443
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
1-(3-cyanophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)methanesulfonamide
CID 104620961
2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571600
N-(4-amino-3-methylphenyl)-1-(3-cyanophenyl)methanesulfonamide
CID 43604837
N-(4-bromo-2-pyridinyl)-1-(3-cyanophenyl)methanesulfonamide
CID 102822237

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid (CID 43475040) is 5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid is N#Cc1cccc(CS(=O)(=O)Nc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid?
The InChIKey is LNJGBQMNFYGRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S2/c14-7-9-2-1-3-10(6-9)8-21(18,19)15-12-5-4-11(20-12)13(16)17/h1-6,15H,8H2,(H,16,17).
What are the key properties of 5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid?
5-[(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 5-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43475040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).