4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide

C25H22ClF4N3O3S — CID 4869923

IUPAC4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C25H22ClF4N3O3S/c1-31(19-7-5-18(27)6-8-19)37(35,36)21-9-10-23(26)22(16-21)24(34)33-13-11-32(12-14-33)20-4-2-3-17(15-20)25(28,29)30/h2-10,15-16H,11-14H2,1H3
InChIKeyCCHYHKRSJQETRA-UHFFFAOYSA-N
MW555.98 g/mol
LogP5.29
Rot. Bonds5

About 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide

4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 4869923) has the molecular formula C25H22ClF4N3O3S and a molecular weight of 555.98 g/mol. Its IUPAC name is 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID4869923
Molecular FormulaC25H22ClF4N3O3S
Molecular Weight555.98 g/mol
Exact Mass555.10
IUPAC Name4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C25H22ClF4N3O3S/c1-31(19-7-5-18(27)6-8-19)37(35,36)21-9-10-23(26)22(16-21)24(34)33-13-11-32(12-14-33)20-4-2-3-17(15-20)25(28,29)30/h2-10,15-16H,11-14H2,1H3
InChIKeyCCHYHKRSJQETRA-UHFFFAOYSA-N
XLogP5.29
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.98
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(4-fluorophenyl)-N-methyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 26535482
3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-fluorophenyl)-N-methylbenzenesulfonamide
CID 24983157
[4-[dimethylsulfamoyl(methyl)amino]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 92664254
N,N-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2401851
4-chloro-N-(4-fluorophenyl)-3-(3-hydroxypiperidine-1-carbonyl)-N-methylbenzenesulfonamide
CID 78800534
4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 42907637
N-[3-chloro-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46772565
4-methoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 18776283
(2-chloro-5-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 71822560
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide
CID 43900898
N-[2-chloro-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 43876499

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide (CID 4869923) is 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide is CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is CCHYHKRSJQETRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N3O3S/c1-31(19-7-5-18(27)6-8-19)37(35,36)21-9-10-23(26)22(16-21)24(34)33-13-11-32(12-14-33)20-4-2-3-17(15-20)25(28,29)30/h2-10,15-16H,11-14H2,1H3.
What are the key properties of 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide?
4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 555.98 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-fluorophenyl)-N-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 4869923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).