5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide

C16H15ClN2O4S3 — CID 2738733

IUPAC5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)sc2ccc(Cl)cc12
InChIInChI=1S/C16H15ClN2O4S3/c1-10-14-8-12(17)4-7-15(14)24-16(10)26(22,23)19-9-11-2-5-13(6-3-11)25(18,20)21/h2-8,19H,9H2,1H3,(H2,18,20,21)
InChIKeyNPTSJAYJEUOAPI-UHFFFAOYSA-N
MW430.96 g/mol
LogP2.99
Rot. Bonds5

About 5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide

5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide (PubChem CID 2738733) has the molecular formula C16H15ClN2O4S3 and a molecular weight of 430.96 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide
PubChem CID2738733
Molecular FormulaC16H15ClN2O4S3
Molecular Weight430.96 g/mol
Exact Mass429.99
IUPAC Name5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)sc2ccc(Cl)cc12
InChIInChI=1S/C16H15ClN2O4S3/c1-10-14-8-12(17)4-7-15(14)24-16(10)26(22,23)19-9-11-2-5-13(6-3-11)25(18,20)21/h2-8,19H,9H2,1H3,(H2,18,20,21)
InChIKeyNPTSJAYJEUOAPI-UHFFFAOYSA-N
XLogP2.99
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide (CID 2738733) is 5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is NPTSJAYJEUOAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4S3/c1-10-14-8-12(17)4-7-15(14)24-16(10)26(22,23)19-9-11-2-5-13(6-3-11)25(18,20)21/h2-8,19H,9H2,1H3,(H2,18,20,21).
What are the key properties of 5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide?
5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 430.96 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 2738733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).