N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C24H26N2O3S2 — CID 4028035

IUPACN-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4c(s3)CCCC4)ccc2C)c(C)c1
InChIInChI=1S/C24H26N2O3S2/c1-15-8-11-20(17(3)12-15)26-31(28,29)23-14-19(10-9-16(23)2)25-24(27)22-13-18-6-4-5-7-21(18)30-22/h8-14,26H,4-7H2,1-3H3,(H,25,27)
InChIKeyPHFCEQZGCTWFBI-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.61
Rot. Bonds5

About N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 4028035) has the molecular formula C24H26N2O3S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID4028035
Molecular FormulaC24H26N2O3S2
Molecular Weight454.62 g/mol
Exact Mass454.14
IUPAC NameN-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4c(s3)CCCC4)ccc2C)c(C)c1
InChIInChI=1S/C24H26N2O3S2/c1-15-8-11-20(17(3)12-15)26-31(28,29)23-14-19(10-9-16(23)2)25-24(27)22-13-18-6-4-5-7-21(18)30-22/h8-14,26H,4-7H2,1-3H3,(H,25,27)
InChIKeyPHFCEQZGCTWFBI-UHFFFAOYSA-N
XLogP5.61
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 4028035) is N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4c(s3)CCCC4)ccc2C)c(C)c1.
What is the InChIKey of N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is PHFCEQZGCTWFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S2/c1-15-8-11-20(17(3)12-15)26-31(28,29)23-14-19(10-9-16(23)2)25-24(27)22-13-18-6-4-5-7-21(18)30-22/h8-14,26H,4-7H2,1-3H3,(H,25,27).
What are the key properties of N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4028035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).