3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide

C21H13Cl3N2O4S2 — CID 4112897

IUPAC3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C21H13Cl3N2O4S2/c22-11-5-7-13-18(9-11)31-20(19(13)24)21(28)25-16-10-12(6-8-17(16)27)32(29,30)26-15-4-2-1-3-14(15)23/h1-10,26-27H,(H,25,28)
InChIKeyNVLBPIJEPQJVLO-UHFFFAOYSA-N
MW527.84 g/mol
LogP6.62
Rot. Bonds5

About 3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 4112897) has the molecular formula C21H13Cl3N2O4S2 and a molecular weight of 527.84 g/mol. Its IUPAC name is 3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide
PubChem CID4112897
Molecular FormulaC21H13Cl3N2O4S2
Molecular Weight527.84 g/mol
Exact Mass525.94
IUPAC Name3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C21H13Cl3N2O4S2/c22-11-5-7-13-18(9-11)31-20(19(13)24)21(28)25-16-10-12(6-8-17(16)27)32(29,30)26-15-4-2-1-3-14(15)23/h1-10,26-27H,(H,25,28)
InChIKeyNVLBPIJEPQJVLO-UHFFFAOYSA-N
XLogP6.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.84
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide (CID 4112897) is 3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is NVLBPIJEPQJVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N2O4S2/c22-11-5-7-13-18(9-11)31-20(19(13)24)21(28)25-16-10-12(6-8-17(16)27)32(29,30)26-15-4-2-1-3-14(15)23/h1-10,26-27H,(H,25,28).
What are the key properties of 3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 527.84 g/mol, XLogP of 6.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4112897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).