3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid

C15H19NO4S — CID 76907912

IUPAC3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1S(=O)(=O)N(C)CC1CC1
InChIInChI=1S/C15H19NO4S/c1-11-3-4-12(7-8-15(17)18)9-14(11)21(19,20)16(2)10-13-5-6-13/h3-4,7-9,13H,5-6,10H2,1-2H3,(H,17,18)
InChIKeyHQTMFXSIRJGEEF-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.12
Rot. Bonds6

About 3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid

3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid (PubChem CID 76907912) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid
PubChem CID76907912
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1S(=O)(=O)N(C)CC1CC1
InChIInChI=1S/C15H19NO4S/c1-11-3-4-12(7-8-15(17)18)9-14(11)21(19,20)16(2)10-13-5-6-13/h3-4,7-9,13H,5-6,10H2,1-2H3,(H,17,18)
InChIKeyHQTMFXSIRJGEEF-UHFFFAOYSA-N
XLogP2.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.12
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

5-[cyclopropylmethyl(methyl)sulfamoyl]-2-hydroxy-4-methylbenzoic acid
CID 60951459
3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid
CID 76981309
4-[cyclopropylmethyl(methyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 55200554
(E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 103064573
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
5-[cyclopropylmethyl(methyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 60950394
3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064879
3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907917
2-amino-N-(cyclopropylmethyl)-N,4,5-trimethylbenzenesulfonamide
CID 60985638
(E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633554
3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 940353
3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79709716

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid (CID 76907912) is 3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid is Cc1ccc(C=CC(=O)O)cc1S(=O)(=O)N(C)CC1CC1.
What is the InChIKey of 3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid?
The InChIKey is HQTMFXSIRJGEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-11-3-4-12(7-8-15(17)18)9-14(11)21(19,20)16(2)10-13-5-6-13/h3-4,7-9,13H,5-6,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid?
3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76907912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).