N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride

C20H26ClN3O3S — CID 119577413

IUPACN-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCNC(C)C2)c1.Cl
InChIInChI=1S/C20H25N3O3S.ClH/c1-3-23(18-9-5-4-6-10-18)27(25,26)19-11-7-8-17(14-19)20(24)22-13-12-21-16(2)15-22;/h4-11,14,16,21H,3,12-13,15H2,1-2H3;1H
InChIKeyWQBBRXOGLLLMGD-UHFFFAOYSA-N
MW423.97 g/mol
LogP2.76
Rot. Bonds5

About N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride

N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride (PubChem CID 119577413) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
PubChem CID119577413
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC NameN-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCNC(C)C2)c1.Cl
InChIInChI=1S/C20H25N3O3S.ClH/c1-3-23(18-9-5-4-6-10-18)27(25,26)19-11-7-8-17(14-19)20(24)22-13-12-21-16(2)15-22;/h4-11,14,16,21H,3,12-13,15H2,1-2H3;1H
InChIKeyWQBBRXOGLLLMGD-UHFFFAOYSA-N
XLogP2.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 119577414
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 24818212
N-methyl-3-(3-methylpiperazine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 119578603
[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620529
N-ethyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55330190
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530659
4-(3,5-dimethylpiperidine-1-carbonyl)-N-ethyl-N-phenylbenzenesulfonamide
CID 17479841
4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 26009023
N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55530086
N-ethyl-N-[4-(3-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 132658407
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-(3-methylpiperazin-1-yl)methanone
CID 119579187
(3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119579874

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride (CID 119577413) is N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride is CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCNC(C)C2)c1.Cl.
What is the InChIKey of N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride?
The InChIKey is WQBBRXOGLLLMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S.ClH/c1-3-23(18-9-5-4-6-10-18)27(25,26)19-11-7-8-17(14-19)20(24)22-13-12-21-16(2)15-22;/h4-11,14,16,21H,3,12-13,15H2,1-2H3;1H.
What are the key properties of N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride?
N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride has a molecular weight of 423.97 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119577413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).