3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide

C18H26N4O3S — CID 120996857

IUPAC3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCNCC3)C2)c1
InChIInChI=1S/C18H26N4O3S/c1-2-7-20-26(24,25)17-5-3-4-15(13-17)18(23)22-10-6-16(14-22)21-11-8-19-9-12-21/h2-5,13,16,19-20H,1,6-12,14H2
InChIKeyYQVJDBBUBJVRNA-UHFFFAOYSA-N
MW378.50 g/mol
LogP0.27
Rot. Bonds6

About 3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide

3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide (PubChem CID 120996857) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
PubChem CID120996857
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCNCC3)C2)c1
InChIInChI=1S/C18H26N4O3S/c1-2-7-20-26(24,25)17-5-3-4-15(13-17)18(23)22-10-6-16(14-22)21-11-8-19-9-12-21/h2-5,13,16,19-20H,1,6-12,14H2
InChIKeyYQVJDBBUBJVRNA-UHFFFAOYSA-N
XLogP0.27
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(piperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119400111
(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995192
3-(4-methylpiperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 46652326
3-[3-(methylamino)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119487555
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119542652
3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 109062386
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542651
5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 122119219
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55645949
N-methyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995500
(3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997391
3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propylbenzamide
CID 120996709

Frequently Asked Questions

What is the IUPAC name of 3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide (CID 120996857) is 3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCNCC3)C2)c1.
What is the InChIKey of 3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
The InChIKey is YQVJDBBUBJVRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-2-7-20-26(24,25)17-5-3-4-15(13-17)18(23)22-10-6-16(14-22)21-11-8-19-9-12-21/h2-5,13,16,19-20H,1,6-12,14H2.
What are the key properties of 3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide has a molecular weight of 378.50 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 120996857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).