3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid

C15H21NO4S — CID 76996682

IUPAC3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)N(C)S(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H21NO4S/c1-5-15(2,3)16(4)21(19,20)13-8-6-7-12(11-13)9-10-14(17)18/h6-11H,5H2,1-4H3,(H,17,18)
InChIKeyLECZIJASNHFOLE-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.59
Rot. Bonds6

About 3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid

3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 76996682) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID76996682
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)N(C)S(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H21NO4S/c1-5-15(2,3)16(4)21(19,20)13-8-6-7-12(11-13)9-10-14(17)18/h6-11H,5H2,1-4H3,(H,17,18)
InChIKeyLECZIJASNHFOLE-UHFFFAOYSA-N
XLogP2.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375261
3-[3-[2-cyanoethyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76910565
3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 76947502
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375188
(E)-N-methyl-3-[3-[methyl(phenyl)sulfamoyl]phenyl]prop-2-enamide
CID 20780494
3-[4-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996767
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
(2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid
CID 10783585
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid (CID 76996682) is 3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid is CCC(C)(C)N(C)S(=O)(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is LECZIJASNHFOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-5-15(2,3)16(4)21(19,20)13-8-6-7-12(11-13)9-10-14(17)18/h6-11H,5H2,1-4H3,(H,17,18).
What are the key properties of 3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76996682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).