3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid

C14H17NO5S — CID 76907934

IUPAC3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)C2CC2)cc1C=CC(=O)O
InChIInChI=1S/C14H17NO5S/c1-15(11-4-5-11)21(18,19)12-6-7-13(20-2)10(9-12)3-8-14(16)17/h3,6-9,11H,4-5H2,1-2H3,(H,16,17)
InChIKeyGEOONLZUYFSCBJ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.58
Rot. Bonds6

About 3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid

3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 76907934) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid
PubChem CID76907934
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)C2CC2)cc1C=CC(=O)O
InChIInChI=1S/C14H17NO5S/c1-15(11-4-5-11)21(18,19)12-6-7-13(20-2)10(9-12)3-8-14(16)17/h3,6-9,11H,4-5H2,1-2H3,(H,16,17)
InChIKeyGEOONLZUYFSCBJ-UHFFFAOYSA-N
XLogP1.58
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid (CID 76907934) is 3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid is COc1ccc(S(=O)(=O)N(C)C2CC2)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is GEOONLZUYFSCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-15(11-4-5-11)21(18,19)12-6-7-13(20-2)10(9-12)3-8-14(16)17/h3,6-9,11H,4-5H2,1-2H3,(H,16,17).
What are the key properties of 3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid?
3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 76907934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).