N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide

C22H18ClNO4S3 — CID 118074437

IUPACN-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide
SMILESCc1ccc2sc(S(=O)(=O)Nc3ccc(Cl)cc3S(=O)(=O)c3ccccc3)c(C)c2c1
InChIInChI=1S/C22H18ClNO4S3/c1-14-8-11-20-18(12-14)15(2)22(29-20)31(27,28)24-19-10-9-16(23)13-21(19)30(25,26)17-6-4-3-5-7-17/h3-13,24H,1-2H3
InChIKeyHZDSBFPDUZIWRF-UHFFFAOYSA-N
MW492.04 g/mol
LogP5.81
Rot. Bonds5

About N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide

N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide (PubChem CID 118074437) has the molecular formula C22H18ClNO4S3 and a molecular weight of 492.04 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide
PubChem CID118074437
Molecular FormulaC22H18ClNO4S3
Molecular Weight492.04 g/mol
Exact Mass491.01
IUPAC NameN-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide
SMILESCc1ccc2sc(S(=O)(=O)Nc3ccc(Cl)cc3S(=O)(=O)c3ccccc3)c(C)c2c1
InChIInChI=1S/C22H18ClNO4S3/c1-14-8-11-20-18(12-14)15(2)22(29-20)31(27,28)24-19-10-9-16(23)13-21(19)30(25,26)17-6-4-3-5-7-17/h3-13,24H,1-2H3
InChIKeyHZDSBFPDUZIWRF-UHFFFAOYSA-N
XLogP5.81
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 12045138
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
5-chloro-N-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-4-fluorophenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943357
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
(3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952778
methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate
CID 12045134
6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
CID 141048962
5-bromo-N-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943438
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 123189508
5-fluoro-N-[4-fluoro-2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943437
methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 56941887

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide (CID 118074437) is N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide is Cc1ccc2sc(S(=O)(=O)Nc3ccc(Cl)cc3S(=O)(=O)c3ccccc3)c(C)c2c1.
What is the InChIKey of N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide?
The InChIKey is HZDSBFPDUZIWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4S3/c1-14-8-11-20-18(12-14)15(2)22(29-20)31(27,28)24-19-10-9-16(23)13-21(19)30(25,26)17-6-4-3-5-7-17/h3-13,24H,1-2H3.
What are the key properties of N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide?
N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide has a molecular weight of 492.04 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 118074437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).