N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide

C23H18ClNO5S3 — CID 12045138

IUPACN-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2S(C)(=O)=O)sc2ccc(Cl)cc12
InChIInChI=1S/C23H18ClNO5S3/c1-14-18-13-17(24)9-11-20(18)31-23(14)33(29,30)25-19-10-8-16(12-21(19)32(2,27)28)22(26)15-6-4-3-5-7-15/h3-13,25H,1-2H3
InChIKeyLMIONXRMKDZTRM-UHFFFAOYSA-N
MW520.05 g/mol
LogP5.30
Rot. Bonds6

About N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide

N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 12045138) has the molecular formula C23H18ClNO5S3 and a molecular weight of 520.05 g/mol. Its IUPAC name is N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID12045138
Molecular FormulaC23H18ClNO5S3
Molecular Weight520.05 g/mol
Exact Mass519.00
IUPAC NameN-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2S(C)(=O)=O)sc2ccc(Cl)cc12
InChIInChI=1S/C23H18ClNO5S3/c1-14-18-13-17(24)9-11-20(18)31-23(14)33(29,30)25-19-10-8-16(12-21(19)32(2,27)28)22(26)15-6-4-3-5-7-15/h3-13,25H,1-2H3
InChIKeyLMIONXRMKDZTRM-UHFFFAOYSA-N
XLogP5.30
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate
CID 12045134
N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 10366027
N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide
CID 118074437
methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 56941887
5-chloro-N-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-4-fluorophenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943357
6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
CID 141048962
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
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride
CID 67984159
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

Frequently Asked Questions

What is the IUPAC name of N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide (CID 12045138) is N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2S(C)(=O)=O)sc2ccc(Cl)cc12.
What is the InChIKey of N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is LMIONXRMKDZTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO5S3/c1-14-18-13-17(24)9-11-20(18)31-23(14)33(29,30)25-19-10-8-16(12-21(19)32(2,27)28)22(26)15-6-4-3-5-7-15/h3-13,25H,1-2H3.
What are the key properties of N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide?
N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 520.05 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 12045138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).