4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide

C21H24F3N3O3S — CID 18580947

IUPAC4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(Cc2cccc(C(F)(F)F)c2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H24F3N3O3S/c1-16-6-8-19(9-7-16)31(29,30)27(20(28)26-12-10-25(2)11-13-26)15-17-4-3-5-18(14-17)21(22,23)24/h3-9,14H,10-13,15H2,1-2H3
InChIKeyQIBTYAPXTUKJNI-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.57
Rot. Bonds4

About 4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide

4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 18580947) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID18580947
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(Cc2cccc(C(F)(F)F)c2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H24F3N3O3S/c1-16-6-8-19(9-7-16)31(29,30)27(20(28)26-12-10-25(2)11-13-26)15-17-4-3-5-18(14-17)21(22,23)24/h3-9,14H,10-13,15H2,1-2H3
InChIKeyQIBTYAPXTUKJNI-UHFFFAOYSA-N
XLogP3.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 9207921
1-(3-Fluorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 764400
1-Benzyl-4-[(4-methylphenyl)sulfonyl]piperazine
CID 703908
(4-(Mesitylsulfonyl)piperazin-1-yl)(piperidin-1-yl)methanone
CID 2211015
N-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-4-methylbenzenesulfonamide
CID 2796174
N-benzyl-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 7388109
N-(2-fluorobenzyl)-4-methyl-N-tosylpiperazine-1-carboxamide
CID 7388134
N-(3-chlorobenzyl)-4-methyl-N-tosylpiperazine-1-carboxamide
CID 7388136
N-[2-(4-sulfamoylphenyl)ethyl]-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 16331916
N-(2-((4-fluorobenzyl)amino)-2-oxoethyl)-4-methyl-N-tosylpiperazine-1-carboxamide
CID 18580945
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 24686800
4-methyl-N-(4-methylbenzyl)-N-tosylpiperazine-1-carboxamide
CID 7388118

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide (CID 18580947) is 4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide is Cc1ccc(S(=O)(=O)N(Cc2cccc(C(F)(F)F)c2)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is QIBTYAPXTUKJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c1-16-6-8-19(9-7-16)31(29,30)27(20(28)26-12-10-25(2)11-13-26)15-17-4-3-5-18(14-17)21(22,23)24/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?
4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 455.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 18580947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).