3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide

C16H21N3O4S — CID 109062386

IUPAC3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C16H21N3O4S/c1-3-7-17-24(22,23)15-6-4-5-14(12-15)16(21)19-10-8-18(9-11-19)13(2)20/h3-6,12,17H,1,7-11H2,2H3
InChIKeyDROHBEZPJCBOGY-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.46
Rot. Bonds5

About 3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide

3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide (PubChem CID 109062386) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
PubChem CID109062386
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C16H21N3O4S/c1-3-7-17-24(22,23)15-6-4-5-14(12-15)16(21)19-10-8-18(9-11-19)13(2)20/h3-6,12,17H,1,7-11H2,2H3
InChIKeyDROHBEZPJCBOGY-UHFFFAOYSA-N
XLogP0.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 46652326
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55645949
3-(piperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119400111
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119542652
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;hydrochloride
CID 119542651
3-[3-(methylamino)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119487555
5-methyl-1-[3-(prop-2-enylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 122119219
3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 24552318
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 97019761
3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 120996857

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide (CID 109062386) is 3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(C)=O)CC2)c1.
What is the InChIKey of 3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
The InChIKey is DROHBEZPJCBOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-7-17-24(22,23)15-6-4-5-14(12-15)16(21)19-10-8-18(9-11-19)13(2)20/h3-6,12,17H,1,7-11H2,2H3.
What are the key properties of 3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide has a molecular weight of 351.43 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 109062386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).