5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide

C21H15BrCl2N2O4S3 — CID 50943438

IUPAC5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)sc2ccc(Br)cc12
InChIInChI=1S/C21H15BrCl2N2O4S3/c1-12-15-10-13(22)6-9-20(15)31-21(12)33(29,30)26-19-5-3-2-4-18(19)25-32(27,28)14-7-8-16(23)17(24)11-14/h2-11,25-26H,1H3
InChIKeyQXEKFGOVVXUGEJ-UHFFFAOYSA-N
MW606.37 g/mol
LogP6.88
Rot. Bonds6

About 5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide

5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 50943438) has the molecular formula C21H15BrCl2N2O4S3 and a molecular weight of 606.37 g/mol. Its IUPAC name is 5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID50943438
Molecular FormulaC21H15BrCl2N2O4S3
Molecular Weight606.37 g/mol
Exact Mass603.88
IUPAC Name5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)sc2ccc(Br)cc12
InChIInChI=1S/C21H15BrCl2N2O4S3/c1-12-15-10-13(22)6-9-20(15)31-21(12)33(29,30)26-19-5-3-2-4-18(19)25-32(27,28)14-7-8-16(23)17(24)11-14/h2-11,25-26H,1H3
InChIKeyQXEKFGOVVXUGEJ-UHFFFAOYSA-N
XLogP6.88
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.37
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromonaphthalen-1-yl)-3,4-dichlorobenzenesulfonamide
CID 3865919
N-(2-amino-4-bromophenyl)-3,4-dichlorobenzenesulfonamide
CID 43344070
5-chloro-N-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-4-fluorophenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943357
N-(5-bromo-2-methoxyphenyl)-3,4-dichlorobenzenesulfonamide
CID 63530508
5-fluoro-N-[4-fluoro-2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943437
N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide
CID 118074437
N-(2-bromophenyl)-3-chloro-4-methylbenzenesulfonamide
CID 47308881
3,4-dichloro-N-[2-(methylaminomethyl)phenyl]benzenesulfonamide
CID 43606048
3,4-dichloro-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 4693261
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
4-chloro-N-(2-chlorophenyl)-3-methylbenzenesulfonamide
CID 839413
N-(5-bromo-2-chlorophenyl)benzenesulfonamide
CID 62909796

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 50943438) is 5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)sc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is QXEKFGOVVXUGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl2N2O4S3/c1-12-15-10-13(22)6-9-20(15)31-21(12)33(29,30)26-19-5-3-2-4-18(19)25-32(27,28)14-7-8-16(23)17(24)11-14/h2-11,25-26H,1H3.
What are the key properties of 5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 606.37 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 50943438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).