N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide

C28H32ClN3O5S — CID 126153854

IUPACN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C28H32ClN3O5S/c1-20-5-10-24(11-6-20)38(34,35)32(25-12-9-23(36-3)18-27(25)37-4)19-28(33)31-15-13-30(14-16-31)26-17-22(29)8-7-21(26)2/h5-12,17-18H,13-16,19H2,1-4H3
InChIKeyMVELWVRCCKUEEV-UHFFFAOYSA-N
MW558.10 g/mol
LogP4.52
Rot. Bonds8

About N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 126153854) has the molecular formula C28H32ClN3O5S and a molecular weight of 558.10 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID126153854
Molecular FormulaC28H32ClN3O5S
Molecular Weight558.10 g/mol
Exact Mass557.18
IUPAC NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C28H32ClN3O5S/c1-20-5-10-24(11-6-20)38(34,35)32(25-12-9-23(36-3)18-27(25)37-4)19-28(33)31-15-13-30(14-16-31)26-17-22(29)8-7-21(26)2/h5-12,17-18H,13-16,19H2,1-4H3
InChIKeyMVELWVRCCKUEEV-UHFFFAOYSA-N
XLogP4.52
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.10
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 51344252
N-(5-chloro-2-methoxyphenyl)-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126120362
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126186931
N-(2-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 21213825
N-(4-chloro-2-methylphenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126154958
N-(2,5-dimethoxyphenyl)-4-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1139820
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126142007
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 126125669
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2884049
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)methanesulfonamide
CID 126155523
N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide (CID 126153854) is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide is COc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is MVELWVRCCKUEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5S/c1-20-5-10-24(11-6-20)38(34,35)32(25-12-9-23(36-3)18-27(25)37-4)19-28(33)31-15-13-30(14-16-31)26-17-22(29)8-7-21(26)2/h5-12,17-18H,13-16,19H2,1-4H3.
What are the key properties of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide?
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 558.10 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 126153854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).