3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide

C22H16ClFN2O4S2 — CID 2329556

IUPAC3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C22H16ClFN2O4S2/c1-30-18-5-3-2-4-17(18)26-32(28,29)15-9-7-14(8-10-15)25-22(27)21-20(23)16-11-6-13(24)12-19(16)31-21/h2-12,26H,1H3,(H,25,27)
InChIKeyGPWJOKCEJRSOLV-UHFFFAOYSA-N
MW490.97 g/mol
LogP5.76
Rot. Bonds6

About 3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 2329556) has the molecular formula C22H16ClFN2O4S2 and a molecular weight of 490.97 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID2329556
Molecular FormulaC22H16ClFN2O4S2
Molecular Weight490.97 g/mol
Exact Mass490.02
IUPAC Name3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C22H16ClFN2O4S2/c1-30-18-5-3-2-4-17(18)26-32(28,29)15-9-7-14(8-10-15)25-22(27)21-20(23)16-11-6-13(24)12-19(16)31-21/h2-12,26H,1H3,(H,25,27)
InChIKeyGPWJOKCEJRSOLV-UHFFFAOYSA-N
XLogP5.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide (CID 2329556) is 3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide is COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GPWJOKCEJRSOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4S2/c1-30-18-5-3-2-4-17(18)26-32(28,29)15-9-7-14(8-10-15)25-22(27)21-20(23)16-11-6-13(24)12-19(16)31-21/h2-12,26H,1H3,(H,25,27).
What are the key properties of 3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 490.97 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2329556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).