2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide

C21H23ClF3N3O3S — CID 25490824

IUPAC2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)ccc1Cl
InChIInChI=1S/C21H23ClF3N3O3S/c1-26(2)32(30,31)19-13-16(6-7-18(19)22)20(29)28-10-8-27(9-11-28)14-15-4-3-5-17(12-15)21(23,24)25/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyOVAFTWWSALZZAE-UHFFFAOYSA-N
MW489.95 g/mol
LogP3.57
Rot. Bonds5

About 2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide

2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 25490824) has the molecular formula C21H23ClF3N3O3S and a molecular weight of 489.95 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID25490824
Molecular FormulaC21H23ClF3N3O3S
Molecular Weight489.95 g/mol
Exact Mass489.11
IUPAC Name2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)ccc1Cl
InChIInChI=1S/C21H23ClF3N3O3S/c1-26(2)32(30,31)19-13-16(6-7-18(19)22)20(29)28-10-8-27(9-11-28)14-15-4-3-5-17(12-15)21(23,24)25/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyOVAFTWWSALZZAE-UHFFFAOYSA-N
XLogP3.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.95
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 9021240
5-(azepane-1-carbonyl)-2-chloro-N,N-dimethylbenzenesulfonamide
CID 26500757
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329644
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55361222
(4-chloro-1-ethylpyrazol-3-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19279313
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329594
2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43002720
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
4-(dimethylsulfamoyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55946515

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide (CID 25490824) is 2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)ccc1Cl.
What is the InChIKey of 2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is OVAFTWWSALZZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O3S/c1-26(2)32(30,31)19-13-16(6-7-18(19)22)20(29)28-10-8-27(9-11-28)14-15-4-3-5-17(12-15)21(23,24)25/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide?
2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 489.95 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 25490824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).