N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide

C25H26FNO3S — CID 174780435

IUPACN-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide
SMILESCCCCN(CCc1ccc(C(=O)c2cccc(F)c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26FNO3S/c1-2-3-17-27(31(29,30)24-10-5-4-6-11-24)18-16-20-12-14-21(15-13-20)25(28)22-8-7-9-23(26)19-22/h4-15,19H,2-3,16-18H2,1H3
InChIKeyIKIXPYAPKNUZAG-UHFFFAOYSA-N
MW439.55 g/mol
LogP5.09
Rot. Bonds10

About N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide

N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide (PubChem CID 174780435) has the molecular formula C25H26FNO3S and a molecular weight of 439.55 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide
PubChem CID174780435
Molecular FormulaC25H26FNO3S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC NameN-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide
SMILESCCCCN(CCc1ccc(C(=O)c2cccc(F)c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26FNO3S/c1-2-3-17-27(31(29,30)24-10-5-4-6-11-24)18-16-20-12-14-21(15-13-20)25(28)22-8-7-9-23(26)19-22/h4-15,19H,2-3,16-18H2,1H3
InChIKeyIKIXPYAPKNUZAG-UHFFFAOYSA-N
XLogP5.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide (CID 174780435) is N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide is CCCCN(CCc1ccc(C(=O)c2cccc(F)c2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is IKIXPYAPKNUZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3S/c1-2-3-17-27(31(29,30)24-10-5-4-6-11-24)18-16-20-12-14-21(15-13-20)25(28)22-8-7-9-23(26)19-22/h4-15,19H,2-3,16-18H2,1H3.
What are the key properties of N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide?
N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 439.55 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(3-fluorobenzoyl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 174780435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).