3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide

C14H18F3N3O3S — CID 119982284

IUPAC3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)CCN1
InChIInChI=1S/C14H18F3N3O3S/c1-10-8-20(6-5-18-10)24(22,23)12-4-2-3-11(7-12)13(21)19-9-14(15,16)17/h2-4,7,10,18H,5-6,8-9H2,1H3,(H,19,21)
InChIKeyNIKZPQGMCJGJAK-UHFFFAOYSA-N
MW365.38 g/mol
LogP0.96
Rot. Bonds4

About 3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide

3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 119982284) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is 3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID119982284
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC Name3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)CCN1
InChIInChI=1S/C14H18F3N3O3S/c1-10-8-20(6-5-18-10)24(22,23)12-4-2-3-11(7-12)13(21)19-9-14(15,16)17/h2-4,7,10,18H,5-6,8-9H2,1H3,(H,19,21)
InChIKeyNIKZPQGMCJGJAK-UHFFFAOYSA-N
XLogP0.96
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-3-methylpiperazin-1-yl]sulfonyl-N-(2-methylsulfonylethyl)benzamide
CID 77096309
3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105575
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105522
1-(3-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981991
(3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 104976476
3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 18717059
3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride
CID 119982212
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
3-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzenesulfonamide
CID 104975055
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
4-(2-methylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 51294950

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide (CID 119982284) is 3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide is CC1CN(S(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)CCN1.
What is the InChIKey of 3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is NIKZPQGMCJGJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3S/c1-10-8-20(6-5-18-10)24(22,23)12-4-2-3-11(7-12)13(21)19-9-14(15,16)17/h2-4,7,10,18H,5-6,8-9H2,1H3,(H,19,21).
What are the key properties of 3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 365.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 119982284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).