N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide

C20H23ClFN3O3S — CID 1321162

IUPACN-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C20H23ClFN3O3S/c1-15-3-6-18(13-19(15)21)25(29(2,27)28)14-20(26)24-11-9-23(10-12-24)17-7-4-16(22)5-8-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyQHRZXGXDPIQSQP-UHFFFAOYSA-N
MW439.94 g/mol
LogP2.90
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide

N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 1321162) has the molecular formula C20H23ClFN3O3S and a molecular weight of 439.94 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID1321162
Molecular FormulaC20H23ClFN3O3S
Molecular Weight439.94 g/mol
Exact Mass439.11
IUPAC NameN-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C20H23ClFN3O3S/c1-15-3-6-18(13-19(15)21)25(29(2,27)28)14-20(26)24-11-9-23(10-12-24)17-7-4-16(22)5-8-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyQHRZXGXDPIQSQP-UHFFFAOYSA-N
XLogP2.90
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1163686
ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1148688
N-(2,3-dichlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1320179
N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 4310490
N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 4212038
N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 28589502
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide
CID 51342932
N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 53279733
N-(3-chloro-4-fluorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 967280
N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 764239
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[N-(dimethylsulfamoyl)-4-fluoroanilino]ethanone
CID 50807994
N-(3,4-dichlorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1334829

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide (CID 1321162) is N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide is Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is QHRZXGXDPIQSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S/c1-15-3-6-18(13-19(15)21)25(29(2,27)28)14-20(26)24-11-9-23(10-12-24)17-7-4-16(22)5-8-17/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 439.94 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 1321162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).