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

C15H21N3O3S — CID 119580645

IUPAC4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)N2CCNC(C)C2)cc1
InChIInChI=1S/C15H21N3O3S/c1-3-8-17-22(20,21)14-6-4-13(5-7-14)15(19)18-10-9-16-12(2)11-18/h3-7,12,16-17H,1,8-11H2,2H3
InChIKeyNFYWHQVLIRHWRZ-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.58
Rot. Bonds5

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

4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide (PubChem CID 119580645) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
PubChem CID119580645
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)N2CCNC(C)C2)cc1
InChIInChI=1S/C15H21N3O3S/c1-3-8-17-22(20,21)14-6-4-13(5-7-14)15(19)18-10-9-16-12(2)11-18/h3-7,12,16-17H,1,8-11H2,2H3
InChIKeyNFYWHQVLIRHWRZ-UHFFFAOYSA-N
XLogP0.58
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 120572157
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542229
4-(3-methylpiperazine-1-carbonyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 119578855
4-fluoro-N-[4-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 119578076
4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119398750
N-prop-2-enyl-4-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41442277
N-(2-methoxyphenyl)-4-(3-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 119580119
N-[4-(3-methylpiperazine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119576157
4-(prop-2-enylsulfamoyl)benzoic acid
CID 2512621
3-(piperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119400111
[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone
CID 119576498
(4-ethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426419

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide (CID 119580645) is 4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1ccc(C(=O)N2CCNC(C)C2)cc1.
What is the InChIKey of 4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
The InChIKey is NFYWHQVLIRHWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-8-17-22(20,21)14-6-4-13(5-7-14)15(19)18-10-9-16-12(2)11-18/h3-7,12,16-17H,1,8-11H2,2H3.
What are the key properties of 4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide?
4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide has a molecular weight of 323.42 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 119580645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).