3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide

C12H13NO4S3 — CID 47154675

IUPAC3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1
InChIInChI=1S/C12H13NO4S3/c1-19(14,15)11-5-2-6-12(8-11)20(16,17)13-9-10-4-3-7-18-10/h2-8,13H,9H2,1H3
InChIKeyDEMWSTCSAXFNOL-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.63
Rot. Bonds5

About 3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide

3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 47154675) has the molecular formula C12H13NO4S3 and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID47154675
Molecular FormulaC12H13NO4S3
Molecular Weight331.44 g/mol
Exact Mass331.00
IUPAC Name3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1
InChIInChI=1S/C12H13NO4S3/c1-19(14,15)11-5-2-6-12(8-11)20(16,17)13-9-10-4-3-7-18-10/h2-8,13H,9H2,1H3
InChIKeyDEMWSTCSAXFNOL-UHFFFAOYSA-N
XLogP1.63
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(thiophen-2-ylmethyl)-3-[3-(thiophen-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 3453501
3-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 81258558
3-amino-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 4713669
3-amino-4-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43363753
4-iodo-3-methoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35202847
2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 2447471
N-ethyl-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 134063264
N-[2-(methylamino)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119499971
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 53095647
N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
CID 47154529
3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 82846661
4-chloro-3-ethoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 1259590

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 47154675) is 3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide is CS(=O)(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1.
What is the InChIKey of 3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is DEMWSTCSAXFNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S3/c1-19(14,15)11-5-2-6-12(8-11)20(16,17)13-9-10-4-3-7-18-10/h2-8,13H,9H2,1H3.
What are the key properties of 3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 47154675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).