3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide

C22H17ClN2O3S2 — CID 55428790

IUPAC3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)cc1
InChIInChI=1S/C22H17ClN2O3S2/c1-14-6-12-17(13-7-14)30(27,28)25-16-10-8-15(9-11-16)24-22(26)21-20(23)18-4-2-3-5-19(18)29-21/h2-13,25H,1H3,(H,24,26)
InChIKeyMSYWYDNVXGCZAS-UHFFFAOYSA-N
MW456.98 g/mol
LogP5.92
Rot. Bonds5

About 3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 55428790) has the molecular formula C22H17ClN2O3S2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID55428790
Molecular FormulaC22H17ClN2O3S2
Molecular Weight456.98 g/mol
Exact Mass456.04
IUPAC Name3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)cc1
InChIInChI=1S/C22H17ClN2O3S2/c1-14-6-12-17(13-7-14)30(27,28)25-16-10-8-15(9-11-16)24-22(26)21-20(23)18-4-2-3-5-19(18)29-21/h2-13,25H,1H3,(H,24,26)
InChIKeyMSYWYDNVXGCZAS-UHFFFAOYSA-N
XLogP5.92
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 51319186
3-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1015028
3-chloro-N-[4-(prop-2-enylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 3160838
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
3-chloro-N-[4-(2-phenylethylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 3312445
3-chloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide
CID 1263674
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500680
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 1016206
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
4-[(4-chlorophenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 9411666
N-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 7720348

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide (CID 55428790) is 3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)cc1.
What is the InChIKey of 3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MSYWYDNVXGCZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S2/c1-14-6-12-17(13-7-14)30(27,28)25-16-10-8-15(9-11-16)24-22(26)21-20(23)18-4-2-3-5-19(18)29-21/h2-13,25H,1H3,(H,24,26).
What are the key properties of 3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 456.98 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55428790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).