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

C21H26ClN3O5S — CID 2967884

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C21H26ClN3O5S/c1-23(31(27,28)20-14-18(29-2)7-8-19(20)30-3)15-21(26)25-11-9-24(10-12-25)17-6-4-5-16(22)13-17/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyQBVMWEZTVHBLFI-UHFFFAOYSA-N
MW467.98 g/mol
LogP2.33
Rot. Bonds7

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

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide (PubChem CID 2967884) has the molecular formula C21H26ClN3O5S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
PubChem CID2967884
Molecular FormulaC21H26ClN3O5S
Molecular Weight467.98 g/mol
Exact Mass467.13
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C21H26ClN3O5S/c1-23(31(27,28)20-14-18(29-2)7-8-19(20)30-3)15-21(26)25-11-9-24(10-12-25)17-6-4-5-16(22)13-17/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyQBVMWEZTVHBLFI-UHFFFAOYSA-N
XLogP2.33
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide (CID 2967884) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide?
The InChIKey is QBVMWEZTVHBLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5S/c1-23(31(27,28)20-14-18(29-2)7-8-19(20)30-3)15-21(26)25-11-9-24(10-12-25)17-6-4-5-16(22)13-17/h4-8,13-14H,9-12,15H2,1-3H3.
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide has a molecular weight of 467.98 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 2967884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).