2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide

C15H14N2O2S2 — CID 62844933

IUPAC2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)NC1CCCc2sccc21
InChIInChI=1S/C15H14N2O2S2/c16-10-11-4-1-2-7-15(11)21(18,19)17-13-5-3-6-14-12(13)8-9-20-14/h1-2,4,7-9,13,17H,3,5-6H2
InChIKeyXMFNIYWSKCSSOF-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.98
Rot. Bonds3

About 2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide

2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide (PubChem CID 62844933) has the molecular formula C15H14N2O2S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide
PubChem CID62844933
Molecular FormulaC15H14N2O2S2
Molecular Weight318.42 g/mol
Exact Mass318.05
IUPAC Name2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)NC1CCCc2sccc21
InChIInChI=1S/C15H14N2O2S2/c16-10-11-4-1-2-7-15(11)21(18,19)17-13-5-3-6-14-12(13)8-9-20-14/h1-2,4,7-9,13,17H,3,5-6H2
InChIKeyXMFNIYWSKCSSOF-UHFFFAOYSA-N
XLogP2.98
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide
CID 81241971
2-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-3-sulfonamide
CID 62844973
2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide
CID 110400004
2-cyano-N-cyclopropylbenzenesulfonamide
CID 7320664
5-bromo-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide
CID 62843215
4-amino-2-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide
CID 62840437
2-cyano-N-(2,3-dihydro-1H-inden-2-yl)benzenesulfonamide
CID 3592960
N-[(1R,2R)-2-aminocyclohexyl]-2-cyanobenzenesulfonamide
CID 93453364
2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide
CID 110424253
2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile
CID 107114570
2-chloro-4-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-thiazole-5-sulfonamide
CID 62844035
2-cyano-N-(2-methylcyclohexyl)benzenesulfonamide
CID 43176222

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide?
The IUPAC name of 2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide (CID 62844933) is 2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide?
The canonical SMILES for 2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide is N#Cc1ccccc1S(=O)(=O)NC1CCCc2sccc21.
What is the InChIKey of 2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide?
The InChIKey is XMFNIYWSKCSSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S2/c16-10-11-4-1-2-7-15(11)21(18,19)17-13-5-3-6-14-12(13)8-9-20-14/h1-2,4,7-9,13,17H,3,5-6H2.
What are the key properties of 2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide?
2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide has a molecular weight of 318.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzenesulfonamide is sourced from PubChem (CID 62844933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).