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

C23H21ClFNO3S — CID 174497005

IUPACN-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide
SMILESCCCCN(c1ccc(Cl)cc1C(=O)c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21ClFNO3S/c1-2-3-15-26(30(28,29)20-7-5-4-6-8-20)22-14-11-18(24)16-21(22)23(27)17-9-12-19(25)13-10-17/h4-14,16H,2-3,15H2,1H3
InChIKeyLCFPKMPTWJQEFR-UHFFFAOYSA-N
MW445.94 g/mol
LogP5.71
Rot. Bonds8

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

N-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide (PubChem CID 174497005) has the molecular formula C23H21ClFNO3S and a molecular weight of 445.94 g/mol. Its IUPAC name is N-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide
PubChem CID174497005
Molecular FormulaC23H21ClFNO3S
Molecular Weight445.94 g/mol
Exact Mass445.09
IUPAC NameN-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide
SMILESCCCCN(c1ccc(Cl)cc1C(=O)c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21ClFNO3S/c1-2-3-15-26(30(28,29)20-7-5-4-6-8-20)22-14-11-18(24)16-21(22)23(27)17-9-12-19(25)13-10-17/h4-14,16H,2-3,15H2,1H3
InChIKeyLCFPKMPTWJQEFR-UHFFFAOYSA-N
XLogP5.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.94
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide?
The IUPAC name of N-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide (CID 174497005) is N-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide is CCCCN(c1ccc(Cl)cc1C(=O)c1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide?
The InChIKey is LCFPKMPTWJQEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO3S/c1-2-3-15-26(30(28,29)20-7-5-4-6-8-20)22-14-11-18(24)16-21(22)23(27)17-9-12-19(25)13-10-17/h4-14,16H,2-3,15H2,1H3.
What are the key properties of N-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide?
N-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide has a molecular weight of 445.94 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[4-chloro-2-(4-fluorobenzoyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 174497005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).