3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide

C21H23N3O5S — CID 55645949

IUPAC3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccccc3O)CC2)c1
InChIInChI=1S/C21H23N3O5S/c1-2-10-22-30(28,29)17-7-5-6-16(15-17)20(26)23-11-13-24(14-12-23)21(27)18-8-3-4-9-19(18)25/h2-9,15,22,25H,1,10-14H2
InChIKeyBZVLKIMSRDUIGO-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.45
Rot. Bonds6

About 3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide

3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 55645949) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID55645949
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccccc3O)CC2)c1
InChIInChI=1S/C21H23N3O5S/c1-2-10-22-30(28,29)17-7-5-6-16(15-17)20(26)23-11-13-24(14-12-23)21(27)18-8-3-4-9-19(18)25/h2-9,15,22,25H,1,10-14H2
InChIKeyBZVLKIMSRDUIGO-UHFFFAOYSA-N
XLogP1.45
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.45
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-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 109062386
3-(piperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119400111
3-(4-methylpiperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 46652326
3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55376240
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119542652
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55851242
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542651
3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 24552318
3-[3-(methylamino)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119487555
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 46442928
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 24608918
5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 122119219

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide (CID 55645949) is 3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccccc3O)CC2)c1.
What is the InChIKey of 3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is BZVLKIMSRDUIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-2-10-22-30(28,29)17-7-5-6-16(15-17)20(26)23-11-13-24(14-12-23)21(27)18-8-3-4-9-19(18)25/h2-9,15,22,25H,1,10-14H2.
What are the key properties of 3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide?
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 429.50 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 55645949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).