N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

C25H25ClFN3O3S — CID 28589447

IUPACN-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H25ClFN3O3S/c1-19-17-20(26)11-12-23(19)30(34(32,33)21-7-3-2-4-8-21)18-25(31)29-15-13-28(14-16-29)24-10-6-5-9-22(24)27/h2-12,17H,13-16,18H2,1H3
InChIKeyJFDZLPUIENBHLQ-UHFFFAOYSA-N
MW502.01 g/mol
LogP4.33
Rot. Bonds6

About N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 28589447) has the molecular formula C25H25ClFN3O3S and a molecular weight of 502.01 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID28589447
Molecular FormulaC25H25ClFN3O3S
Molecular Weight502.01 g/mol
Exact Mass501.13
IUPAC NameN-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H25ClFN3O3S/c1-19-17-20(26)11-12-23(19)30(34(32,33)21-7-3-2-4-8-21)18-25(31)29-15-13-28(14-16-29)24-10-6-5-9-22(24)27/h2-12,17H,13-16,18H2,1H3
InChIKeyJFDZLPUIENBHLQ-UHFFFAOYSA-N
XLogP4.33
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.01
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)benzenesulfonamide
CID 2977182
N-(4-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 51343656
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126185440
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 126125669
1-[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]piperidine-4-carboxamide
CID 126031541
N-(4-chloro-2-methylphenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126154958
N-(5-chloro-2-methoxyphenyl)-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126120362
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126142007
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 1002172
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 1003128
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126186931
N-benzyl-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45374341

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 28589447) is N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is Cc1cc(Cl)ccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is JFDZLPUIENBHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O3S/c1-19-17-20(26)11-12-23(19)30(34(32,33)21-7-3-2-4-8-21)18-25(31)29-15-13-28(14-16-29)24-10-6-5-9-22(24)27/h2-12,17H,13-16,18H2,1H3.
What are the key properties of N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 502.01 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 28589447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).