3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid

C14H18ClNO4S — CID 76906900

IUPAC3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCC(C)CCNS(=O)(=O)c1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-10(2)7-8-16-21(19,20)13-5-3-11(9-12(13)15)4-6-14(17)18/h3-6,9-10,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyKQMSCTWZTGACST-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.76
Rot. Bonds7

About 3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid

3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 76906900) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID76906900
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCC(C)CCNS(=O)(=O)c1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C14H18ClNO4S/c1-10(2)7-8-16-21(19,20)13-5-3-11(9-12(13)15)4-6-14(17)18/h3-6,9-10,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyKQMSCTWZTGACST-UHFFFAOYSA-N
XLogP2.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231086
3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
CID 76906865
3-[3-chloro-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907027
(E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375268
3-[3-chloro-4-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907150
(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529793
(E)-3-[4-[benzyl(propan-2-yl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
CID 113226952
(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940
3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907917
(E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid
CID 116529913
3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907900
methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate
CID 47081370

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid (CID 76906900) is 3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid is CC(C)CCNS(=O)(=O)c1ccc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is KQMSCTWZTGACST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-10(2)7-8-16-21(19,20)13-5-3-11(9-12(13)15)4-6-14(17)18/h3-6,9-10,16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid?
3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 331.82 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).