N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C22H21ClN2O3S2 — CID 4282422

IUPACN-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C22H21ClN2O3S2/c1-14-6-11-18(30(27,28)25-17-9-7-16(23)8-10-17)13-19(14)24-22(26)21-12-15-4-2-3-5-20(15)29-21/h6-13,25H,2-5H2,1H3,(H,24,26)
InChIKeyOOQZZTUJCFTHBO-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.64
Rot. Bonds5

About N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 4282422) has the molecular formula C22H21ClN2O3S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID4282422
Molecular FormulaC22H21ClN2O3S2
Molecular Weight461.01 g/mol
Exact Mass460.07
IUPAC NameN-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C22H21ClN2O3S2/c1-14-6-11-18(30(27,28)25-17-9-7-16(23)8-10-17)13-19(14)24-22(26)21-12-15-4-2-3-5-20(15)29-21/h6-13,25H,2-5H2,1H3,(H,24,26)
InChIKeyOOQZZTUJCFTHBO-UHFFFAOYSA-N
XLogP5.64
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

2-{[(5-chloro-2-thienyl)sulfonyl]amino}-N-phenylbenzamide
CID 2200848
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide
CID 18377033
N-(2-benzylphenyl)-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzamide
CID 3677740
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-5-methylthiophene-2-carboxamide
CID 3926622
N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4028035
2-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(4-methylphenyl)benzamide
CID 4601351
N-[2-[3-[(4-chlorophenyl)sulfamoyl]-4-methylanilino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 4648331
3-chloro-N-{5-[(dimethylamino)sulfonyl]-2-methylphenyl}-2-thiophenecarboxamide
CID 2812461
N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-4,5,6,7-tetrahydrobenzothiophene-2-carboxamide
CID 4145279
N-[2-[3-[(4-chlorophenyl)sulfamoyl]-4-methylanilino]-2-oxoethyl]thiophene-2-carboxamide
CID 3551334
N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]thiophene-2-carboxamide
CID 4070512
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methyl-phenyl]-4,5,6,7-tetrahydrobenzothiophene-2-carboxamide
CID 4301424

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 4282422) is N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is OOQZZTUJCFTHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S2/c1-14-6-11-18(30(27,28)25-17-9-7-16(23)8-10-17)13-19(14)24-22(26)21-12-15-4-2-3-5-20(15)29-21/h6-13,25H,2-5H2,1H3,(H,24,26).
What are the key properties of N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 461.01 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4282422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).