3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid

C13H16ClNO4S — CID 76907917

IUPAC3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCCCN(C)S(=O)(=O)c1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO4S/c1-3-8-15(2)20(18,19)12-6-4-10(9-11(12)14)5-7-13(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyYEXRFTWPIXNSHN-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.47
Rot. Bonds6

About 3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid

3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 76907917) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID76907917
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCCCN(C)S(=O)(=O)c1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO4S/c1-3-8-15(2)20(18,19)12-6-4-10(9-11(12)14)5-7-13(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyYEXRFTWPIXNSHN-UHFFFAOYSA-N
XLogP2.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.47
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-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907150
3-[3-chloro-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907027
3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907900
(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231086
(E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
CID 113226952
4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271122
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
CID 76906865
3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 76906900
(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726654
(E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375268
3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid
CID 76907912

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 76907917) is 3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid is CCCN(C)S(=O)(=O)c1ccc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is YEXRFTWPIXNSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-3-8-15(2)20(18,19)12-6-4-10(9-11(12)14)5-7-13(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 317.79 g/mol, XLogP of 2.47, 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-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).