N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C25H23F4N3O3S — CID 1002172

IUPACN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H23F4N3O3S/c26-22-11-4-5-12-23(22)30-13-15-31(16-14-30)24(33)18-32(36(34,35)21-9-2-1-3-10-21)20-8-6-7-19(17-20)25(27,28)29/h1-12,17H,13-16,18H2
InChIKeyDACJLTLKIOOICB-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.39
Rot. Bonds6

About N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 1002172) has the molecular formula C25H23F4N3O3S and a molecular weight of 521.54 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID1002172
Molecular FormulaC25H23F4N3O3S
Molecular Weight521.54 g/mol
Exact Mass521.14
IUPAC NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H23F4N3O3S/c26-22-11-4-5-12-23(22)30-13-15-31(16-14-30)24(33)18-32(36(34,35)21-9-2-1-3-10-21)20-8-6-7-19(17-20)25(27,28)29/h1-12,17H,13-16,18H2
InChIKeyDACJLTLKIOOICB-UHFFFAOYSA-N
XLogP4.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 6615862
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 1003128
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 51343487
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126185440
N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 28589447
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 126125669
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43899650
N-(4-fluorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2899307
N-(4-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 1134605
4-chloro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)benzenesulfonamide
CID 2977182
N-(3-chloro-4-fluorophenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 43899667
2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl chloride
CID 50893250

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 1002172) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is DACJLTLKIOOICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O3S/c26-22-11-4-5-12-23(22)30-13-15-31(16-14-30)24(33)18-32(36(34,35)21-9-2-1-3-10-21)20-8-6-7-19(17-20)25(27,28)29/h1-12,17H,13-16,18H2.
What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 521.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 1002172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).