N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide

C21H13Cl2N3O5S3 — CID 67970093

IUPACN-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C21H13Cl2N3O5S3/c22-13-5-7-15(25-33(27,28)14-6-8-16-19(11-14)32-21(23)24-16)17(10-13)26-34(29,30)20-9-12-3-1-2-4-18(12)31-20/h1-11,25-26H
InChIKeyCELQBZLOLDSVJT-UHFFFAOYSA-N
MW554.46 g/mol
LogP5.95
Rot. Bonds6

About N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide

N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide (PubChem CID 67970093) has the molecular formula C21H13Cl2N3O5S3 and a molecular weight of 554.46 g/mol. Its IUPAC name is N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide
PubChem CID67970093
Molecular FormulaC21H13Cl2N3O5S3
Molecular Weight554.46 g/mol
Exact Mass552.94
IUPAC NameN-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C21H13Cl2N3O5S3/c22-13-5-7-15(25-33(27,28)14-6-8-16-19(11-14)32-21(23)24-16)17(10-13)26-34(29,30)20-9-12-3-1-2-4-18(12)31-20/h1-11,25-26H
InChIKeyCELQBZLOLDSVJT-UHFFFAOYSA-N
XLogP5.95
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-chloro-2-[(3,4-difluorophenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970329
N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-1,3-benzodioxole-5-sulfonamide
CID 57383188
N-[5-chloro-2-[(4-phenoxyphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970160
N-[5-chloro-2-(ethylsulfonylamino)phenyl]-1-benzofuran-2-sulfonamide
CID 67970231
[5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-chlorophenyl] formate
CID 88544142
N-[5-chloro-2-[(2-methylsulfonylphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970119
N-[5-chloro-2-[(4-pyridin-3-yloxyphenyl)sulfonylamino]phenyl]-1-benzofuran-2-sulfonamide
CID 67970598
N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-6-phenoxypyridine-3-sulfonamide
CID 67969992
N-[2-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]disulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 86667125
methyl 5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]thiophene-2-carboxylate
CID 57383229
N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-6-morpholin-4-ylpyridine-3-sulfonamide
CID 67970255
5-[[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]sulfamoyl]-2-ethoxybenzoic acid
CID 57382885

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide (CID 67970093) is N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide is O=S(=O)(Nc1ccc(Cl)cc1NS(=O)(=O)c1cc2ccccc2o1)c1ccc2nc(Cl)sc2c1.
What is the InChIKey of N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide?
The InChIKey is CELQBZLOLDSVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O5S3/c22-13-5-7-15(25-33(27,28)14-6-8-16-19(11-14)32-21(23)24-16)17(10-13)26-34(29,30)20-9-12-3-1-2-4-18(12)31-20/h1-11,25-26H.
What are the key properties of N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide?
N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide has a molecular weight of 554.46 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 67970093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).