N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide

C23H17BrFNO3S2 — CID 66907680

IUPACN-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCC(=O)c1c(N(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Br)cc2)sc2ccccc12
InChIInChI=1S/C23H17BrFNO3S2/c1-15(27)22-20-4-2-3-5-21(20)30-23(22)26(14-16-6-10-18(25)11-7-16)31(28,29)19-12-8-17(24)9-13-19/h2-13H,14H2,1H3
InChIKeyKRUPVIMDYFNOGN-UHFFFAOYSA-N
MW518.43 g/mol
LogP6.40
Rot. Bonds6

About N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide

N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 66907680) has the molecular formula C23H17BrFNO3S2 and a molecular weight of 518.43 g/mol. Its IUPAC name is N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
PubChem CID66907680
Molecular FormulaC23H17BrFNO3S2
Molecular Weight518.43 g/mol
Exact Mass516.98
IUPAC NameN-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCC(=O)c1c(N(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Br)cc2)sc2ccccc12
InChIInChI=1S/C23H17BrFNO3S2/c1-15(27)22-20-4-2-3-5-21(20)30-23(22)26(14-16-6-10-18(25)11-7-16)31(28,29)19-12-8-17(24)9-13-19/h2-13H,14H2,1H3
InChIKeyKRUPVIMDYFNOGN-UHFFFAOYSA-N
XLogP6.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide (CID 66907680) is N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide is CC(=O)c1c(N(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Br)cc2)sc2ccccc12.
What is the InChIKey of N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is KRUPVIMDYFNOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFNO3S2/c1-15(27)22-20-4-2-3-5-21(20)30-23(22)26(14-16-6-10-18(25)11-7-16)31(28,29)19-12-8-17(24)9-13-19/h2-13H,14H2,1H3.
What are the key properties of N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 518.43 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-1-benzothiophen-2-yl)-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 66907680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).