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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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).