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

C22H28ClN3O3S — CID 45372930

IUPAC4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide
SMILESCCN(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O3S/c1-4-26(30(28,29)20-10-8-19(23)9-11-20)16-22(27)25-14-12-24(13-15-25)21-7-5-6-17(2)18(21)3/h5-11H,4,12-16H2,1-3H3
InChIKeyOXBONFJZGRZNKO-UHFFFAOYSA-N
MW450.00 g/mol
LogP3.32
Rot. Bonds6

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

4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide (PubChem CID 45372930) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide
PubChem CID45372930
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide
SMILESCCN(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O3S/c1-4-26(30(28,29)20-10-8-19(23)9-11-20)16-22(27)25-14-12-24(13-15-25)21-7-5-6-17(2)18(21)3/h5-11H,4,12-16H2,1-3H3
InChIKeyOXBONFJZGRZNKO-UHFFFAOYSA-N
XLogP3.32
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.32
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-methylbenzenesulfonamide
CID 26797077
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
CID 92645560
4-chloro-N-ethyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2983406
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-ethylbenzenesulfonamide
CID 2970012
4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 126072200
4-chloro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)benzenesulfonamide
CID 2977182
N-ethyl-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45372150
1-[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]piperidine-4-carboxamide
CID 2982052
N-benzyl-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45374341
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-[(3,4-dichlorophenyl)methyl]benzenesulfonamide
CID 126072158
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126185440

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide (CID 45372930) is 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide is CCN(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide?
The InChIKey is OXBONFJZGRZNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-4-26(30(28,29)20-10-8-19(23)9-11-20)16-22(27)25-14-12-24(13-15-25)21-7-5-6-17(2)18(21)3/h5-11H,4,12-16H2,1-3H3.
What are the key properties of 4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide?
4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide has a molecular weight of 450.00 g/mol, XLogP of 3.32, 6 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-ethylbenzenesulfonamide is sourced from PubChem (CID 45372930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).