N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide

C27H30ClN3O3S — CID 126120205

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C27H30ClN3O3S/c1-20-7-9-26(10-8-20)35(33,34)31(25-16-21(2)15-22(3)17-25)19-27(32)30-13-11-29(12-14-30)24-6-4-5-23(28)18-24/h4-10,15-18H,11-14,19H2,1-3H3
InChIKeyJHQXMEDBLPLSGI-UHFFFAOYSA-N
MW512.08 g/mol
LogP4.81
Rot. Bonds6

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide (PubChem CID 126120205) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
PubChem CID126120205
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C27H30ClN3O3S/c1-20-7-9-26(10-8-20)35(33,34)31(25-16-21(2)15-22(3)17-25)19-27(32)30-13-11-29(12-14-30)24-6-4-5-23(28)18-24/h4-10,15-18H,11-14,19H2,1-3H3
InChIKeyJHQXMEDBLPLSGI-UHFFFAOYSA-N
XLogP4.81
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.08
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126142007
N-(4-chloro-2-methylphenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126154958
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 126131447
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,5-trimethyl-N-(4-methylphenyl)pyrazole-4-sulfonamide
CID 20858722
N-[(4-bromophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126073688
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 1000960
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
CID 2969910
N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126069586
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide
CID 3946395
N-(3-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 28589854
4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2229651

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide (CID 126120205) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2cc(C)cc(C)c2)cc1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide?
The InChIKey is JHQXMEDBLPLSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-20-7-9-26(10-8-20)35(33,34)31(25-16-21(2)15-22(3)17-25)19-27(32)30-13-11-29(12-14-30)24-6-4-5-23(28)18-24/h4-10,15-18H,11-14,19H2,1-3H3.
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide has a molecular weight of 512.08 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 126120205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).