3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid

C14H16ClNO4S — CID 76907900

IUPAC3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCCN(C1CC1)S(=O)(=O)c1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C14H16ClNO4S/c1-2-16(11-5-6-11)21(19,20)13-7-3-10(9-12(13)15)4-8-14(17)18/h3-4,7-9,11H,2,5-6H2,1H3,(H,17,18)
InChIKeyLFKKMKXWKXFUIH-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.61
Rot. Bonds6

About 3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid

3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 76907900) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID76907900
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCCN(C1CC1)S(=O)(=O)c1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C14H16ClNO4S/c1-2-16(11-5-6-11)21(19,20)13-7-3-10(9-12(13)15)4-8-14(17)18/h3-4,7-9,11H,2,5-6H2,1H3,(H,17,18)
InChIKeyLFKKMKXWKXFUIH-UHFFFAOYSA-N
XLogP2.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.61
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

3-[3-Chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76906999
(E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
CID 115408485
(E)-3-[3-chloro-4-[2,2-difluoroethyl(methyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 116316776
(E)-3-[4-[cyclopropyl(ethyl)sulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529870
2-[[2-Chloro-4-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 120396808
2-[(2-Chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid
CID 55097215
(E)-3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid
CID 66754458
3-[1-(2-Chloro-6-methylphenyl)sulfonylpiperidin-2-yl]prop-2-enoic acid
CID 66754459
(2S)-2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]propanoic acid
CID 69569372
4-[(2-Chloro-4-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 43093031
(E)-3-(3-chloro-4-sulfamoylphenyl)prop-2-enoic acid
CID 43137806
2-[(2-Chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid
CID 43242413

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 76907900) is 3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid is CCN(C1CC1)S(=O)(=O)c1ccc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is LFKKMKXWKXFUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-2-16(11-5-6-11)21(19,20)13-7-3-10(9-12(13)15)4-8-14(17)18/h3-4,7-9,11H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 329.81 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).