3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide

C23H18Cl2N2O4S2 — CID 3711670

IUPAC3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1C
InChIInChI=1S/C23H18Cl2N2O4S2/c1-13-7-9-15(12-20(13)33(29,30)27-17-5-3-4-6-18(17)31-2)26-23(28)22-21(25)16-10-8-14(24)11-19(16)32-22/h3-12,27H,1-2H3,(H,26,28)
InChIKeyICRKTTFLZLZHRE-UHFFFAOYSA-N
MW521.45 g/mol
LogP6.58
Rot. Bonds6

About 3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 3711670) has the molecular formula C23H18Cl2N2O4S2 and a molecular weight of 521.45 g/mol. Its IUPAC name is 3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID3711670
Molecular FormulaC23H18Cl2N2O4S2
Molecular Weight521.45 g/mol
Exact Mass520.01
IUPAC Name3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1C
InChIInChI=1S/C23H18Cl2N2O4S2/c1-13-7-9-15(12-20(13)33(29,30)27-17-5-3-4-6-18(17)31-2)26-23(28)22-21(25)16-10-8-14(24)11-19(16)32-22/h3-12,27H,1-2H3,(H,26,28)
InChIKeyICRKTTFLZLZHRE-UHFFFAOYSA-N
XLogP6.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide (CID 3711670) is 3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide is COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1C.
What is the InChIKey of 3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ICRKTTFLZLZHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4S2/c1-13-7-9-15(12-20(13)33(29,30)27-17-5-3-4-6-18(17)31-2)26-23(28)22-21(25)16-10-8-14(24)11-19(16)32-22/h3-12,27H,1-2H3,(H,26,28).
What are the key properties of 3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 521.45 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3711670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).