4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide

C20H25ClN3O3S+ — CID 2334711

IUPAC4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
SMILESCC[NH+]1CCN(C(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-3-23-11-13-24(14-12-23)20(25)18-15-17(9-10-19(18)21)28(26,27)22(2)16-7-5-4-6-8-16/h4-10,15H,3,11-14H2,1-2H3/p+1
InChIKeyGDJCBIHBFXYEIE-UHFFFAOYSA-O
MW422.96 g/mol
LogP1.53
Rot. Bonds5

About 4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide

4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 2334711) has the molecular formula C20H25ClN3O3S+ and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
PubChem CID2334711
Molecular FormulaC20H25ClN3O3S+
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC Name4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
SMILESCC[NH+]1CCN(C(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-3-23-11-13-24(14-12-23)20(25)18-15-17(9-10-19(18)21)28(26,27)22(2)16-7-5-4-6-8-16/h4-10,15H,3,11-14H2,1-2H3/p+1
InChIKeyGDJCBIHBFXYEIE-UHFFFAOYSA-O
XLogP1.53
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(4-fluorophenyl)-N-methyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 26535482
3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-fluorophenyl)-N-methylbenzenesulfonamide
CID 24983157
[2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 9441168
4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
3-(4-benzoylpiperidine-1-carbonyl)-4-chloro-N,N-diethylbenzenesulfonamide
CID 26080208
3-(azetidine-1-carbonyl)-4-chloro-N,N-dimethylbenzenesulfonamide
CID 78802366
2-chloro-5-[methyl(phenyl)sulfamoyl]-N,N-di(propan-2-yl)benzamide
CID 78843267
4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 46478927
N-benzyl-4-chloro-N-methyl-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 24540046
4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 4854354
3-(azocane-1-carbonyl)-4-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 51145580
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide (CID 2334711) is 4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide is CC[NH+]1CCN(C(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is GDJCBIHBFXYEIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O3S/c1-3-23-11-13-24(14-12-23)20(25)18-15-17(9-10-19(18)21)28(26,27)22(2)16-7-5-4-6-8-16/h4-10,15H,3,11-14H2,1-2H3/p+1.
What are the key properties of 4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide?
4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 422.96 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2334711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).