[4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C18H17F3N2O3S — CID 2114458

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)16-9-5-4-8-15(16)17(24)22-10-12-23(13-11-22)27(25,26)14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyCEJGFKPNBITPIC-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.85
Rot. Bonds3

About [4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 2114458) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID2114458
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)16-9-5-4-8-15(16)17(24)22-10-12-23(13-11-22)27(25,26)14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyCEJGFKPNBITPIC-UHFFFAOYSA-N
XLogP2.85
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isomerase, glucose
CID 1151718
4-(4-Phenylpiperidin-1-yl)carbonylbenzenesulfonamide
CID 135393499
4-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide
CID 135393501
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2-methyl-benzamide
CID 130431474
N-benzyl-3-piperidin-1-ylsulfonylbenzamide
CID 1076673
1-(4-Methylbenzoyl)-4-(phenylsulfonyl)piperazine
CID 707395
(4-(3,5-Bis(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)(phenyl)methanone
CID 13458368
3-(3,4-Dihydroisoquinolin-2(1h)-Ylsulfonyl)-N-Methylbenzamide
CID 1217101
4-(3,4-Dihydroisoquinolin-2(1h)-Ylcarbonyl)benzenesulfonamide
CID 91827505
4-[(3~{S})-4-ethanoyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 134158397
4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 134817795
4-[(2~{R})-2-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 145952794

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 2114458) is [4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is CEJGFKPNBITPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c19-18(20,21)16-9-5-4-8-15(16)17(24)22-10-12-23(13-11-22)27(25,26)14-6-2-1-3-7-14/h1-9H,10-13H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 398.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 2114458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).