4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid

C16H21NO5S — CID 166267299

IUPAC4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid
SMILESC=C(CNS(=O)(=O)c1cc(C(=O)O)ccc1C)C1CCOCC1
InChIInChI=1S/C16H21NO5S/c1-11-3-4-14(16(18)19)9-15(11)23(20,21)17-10-12(2)13-5-7-22-8-6-13/h3-4,9,13,17H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyWDYKYZZEVLBRML-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.95
Rot. Bonds6

About 4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid

4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid (PubChem CID 166267299) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid
PubChem CID166267299
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid
SMILESC=C(CNS(=O)(=O)c1cc(C(=O)O)ccc1C)C1CCOCC1
InChIInChI=1S/C16H21NO5S/c1-11-3-4-14(16(18)19)9-15(11)23(20,21)17-10-12(2)13-5-7-22-8-6-13/h3-4,9,13,17H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyWDYKYZZEVLBRML-UHFFFAOYSA-N
XLogP1.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60920449
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
3-(dicyclopropylmethylsulfamoyl)-4-methylbenzoic acid
CID 60715494
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
4-methyl-3-[(2-methyloxolan-3-yl)sulfamoyl]benzoic acid
CID 82726035
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
5-(cyclopropanecarbonyl)-N-ethyl-2-methylbenzenesulfonamide
CID 39366211
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678
4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid?
The IUPAC name of 4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid (CID 166267299) is 4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid is C=C(CNS(=O)(=O)c1cc(C(=O)O)ccc1C)C1CCOCC1.
What is the InChIKey of 4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid?
The InChIKey is WDYKYZZEVLBRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11-3-4-14(16(18)19)9-15(11)23(20,21)17-10-12(2)13-5-7-22-8-6-13/h3-4,9,13,17H,2,5-8,10H2,1H3,(H,18,19).
What are the key properties of 4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid?
4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid has a molecular weight of 339.41 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(oxan-4-yl)prop-2-enylsulfamoyl]benzoic acid is sourced from PubChem (CID 166267299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).