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

C21H26ClN3O3S — CID 26797077

IUPAC4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C21H26ClN3O3S/c1-16-5-4-6-20(17(16)2)24-11-13-25(14-12-24)21(26)15-23(3)29(27,28)19-9-7-18(22)8-10-19/h4-10H,11-15H2,1-3H3
InChIKeyXKHDGHWGCVKOBV-UHFFFAOYSA-N
MW435.98 g/mol
LogP2.93
Rot. Bonds5

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

4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide (PubChem CID 26797077) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
PubChem CID26797077
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C21H26ClN3O3S/c1-16-5-4-6-20(17(16)2)24-11-13-25(14-12-24)21(26)15-23(3)29(27,28)19-9-7-18(22)8-10-19/h4-10H,11-15H2,1-3H3
InChIKeyXKHDGHWGCVKOBV-UHFFFAOYSA-N
XLogP2.93
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 45372930
1-acetyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,2-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 20901824
4-chloro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)benzenesulfonamide
CID 2977182
2-(2,6-dichlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2669186
4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 126072200
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808406
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 6963153
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
CID 92645560
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126185440
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 2709829
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide (CID 26797077) is 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide is Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C.
What is the InChIKey of 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The InChIKey is XKHDGHWGCVKOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-16-5-4-6-20(17(16)2)24-11-13-25(14-12-24)21(26)15-23(3)29(27,28)19-9-7-18(22)8-10-19/h4-10H,11-15H2,1-3H3.
What are the key properties of 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide has a molecular weight of 435.98 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 26797077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).