4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid

C15H21N3O4S — CID 21430444

IUPAC4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid
SMILESC=CCNS(=O)(=O)c1cc(C(=O)O)ccc1N1CCN(C)CC1
InChIInChI=1S/C15H21N3O4S/c1-3-6-16-23(21,22)14-11-12(15(19)20)4-5-13(14)18-9-7-17(2)8-10-18/h3-5,11,16H,1,6-10H2,2H3,(H,19,20)
InChIKeyCZVPOMCNQQHSDL-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.60
Rot. Bonds6

About 4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid

4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid (PubChem CID 21430444) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid
PubChem CID21430444
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid
SMILESC=CCNS(=O)(=O)c1cc(C(=O)O)ccc1N1CCN(C)CC1
InChIInChI=1S/C15H21N3O4S/c1-3-6-16-23(21,22)14-11-12(15(19)20)4-5-13(14)18-9-7-17(2)8-10-18/h3-5,11,16H,1,6-10H2,2H3,(H,19,20)
InChIKeyCZVPOMCNQQHSDL-UHFFFAOYSA-N
XLogP0.60
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.60
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

N-ethyl-3-(ethylsulfamoyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 99967029
N-ethyl-2-(4-methylpiperazin-1-yl)-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 99967080
4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132650504
4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132654268
4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132651311
1-[2-(prop-2-enylsulfamoyl)phenyl]piperidine-4-carboxylic acid
CID 166258902
4-(prop-2-enylsulfamoyl)benzoic acid
CID 2512621
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
3-(ethylsulfamoyl)-4-(4-methylpiperazin-1-yl)-N-naphthalen-1-ylbenzamide
CID 99967054
N-(1-methylpiperidin-4-yl)-4-(prop-2-enylsulfamoyl)benzamide
CID 31098524
N-(4-iodophenyl)-4-(4-methylpiperazin-1-yl)-3-(methylsulfamoyl)benzamide
CID 99966997
N-methyl-2-(4-methylpiperazin-1-yl)-5-(morpholine-4-carbonyl)benzenesulfonamide
CID 99967022

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid (CID 21430444) is 4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid is C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1N1CCN(C)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid?
The InChIKey is CZVPOMCNQQHSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-3-6-16-23(21,22)14-11-12(15(19)20)4-5-13(14)18-9-7-17(2)8-10-18/h3-5,11,16H,1,6-10H2,2H3,(H,19,20).
What are the key properties of 4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid?
4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid has a molecular weight of 339.42 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3-(prop-2-enylsulfamoyl)benzoic acid is sourced from PubChem (CID 21430444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).