N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide

C18H16FNO5S3 — CID 10366027

IUPACN-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H16FNO5S3/c1-10-14-9-13(19)5-7-16(14)26-18(10)28(24,25)20-15-6-4-12(11(2)21)8-17(15)27(3,22)23/h4-9,20H,1-3H3
InChIKeyMHXGYXIKGYLIMZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.76
Rot. Bonds5

About N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide

N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 10366027) has the molecular formula C18H16FNO5S3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID10366027
Molecular FormulaC18H16FNO5S3
Molecular Weight441.53 g/mol
Exact Mass441.02
IUPAC NameN-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H16FNO5S3/c1-10-14-9-13(19)5-7-16(14)26-18(10)28(24,25)20-15-6-4-12(11(2)21)8-17(15)27(3,22)23/h4-9,20H,1-3H3
InChIKeyMHXGYXIKGYLIMZ-UHFFFAOYSA-N
XLogP3.76
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-N-[4-fluoro-2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943437
2-[4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-methylsulfonylphenyl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid
CID 69200967
N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 12045138
5-chloro-N-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-4-fluorophenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943357
methyl 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-3-ethylsulfonylbenzoate
CID 12045134
5-fluoro-N-[4-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 24965971
6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
CID 141048962
5-fluoro-3-methyl-N-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl]-1-benzothiophene-2-sulfonamide
CID 134404511
5-fluoro-3-methyl-2-[2-methylsulfonyl-4-(2-oxopropylcarbamoyl)-N-sulfinatoanilino]-1-benzothiophene
CID 68525026
N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide
CID 118074437
methyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 66799823
4-acetyl-N-(2-bromo-5-fluorophenyl)benzenesulfonamide
CID 103752842

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide (CID 10366027) is N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is CC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(S(C)(=O)=O)c1.
What is the InChIKey of N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is MHXGYXIKGYLIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5S3/c1-10-14-9-13(19)5-7-16(14)26-18(10)28(24,25)20-15-6-4-12(11(2)21)8-17(15)27(3,22)23/h4-9,20H,1-3H3.
What are the key properties of N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide?
N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 441.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-2-methylsulfonylphenyl)-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 10366027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).