ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate

C12H14ClNO4S — CID 67059309

IUPACethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Cl)cc(S(=O)(=O)NC)c1
InChIInChI=1S/C12H14ClNO4S/c1-3-18-12(15)5-4-9-6-10(13)8-11(7-9)19(16,17)14-2/h4-8,14H,3H2,1-2H3
InChIKeyCYMJJDAGYVFGPN-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.82
Rot. Bonds5

About ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate

ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 67059309) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate
PubChem CID67059309
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Nameethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Cl)cc(S(=O)(=O)NC)c1
InChIInChI=1S/C12H14ClNO4S/c1-3-18-12(15)5-4-9-6-10(13)8-11(7-9)19(16,17)14-2/h4-8,14H,3H2,1-2H3
InChIKeyCYMJJDAGYVFGPN-UHFFFAOYSA-N
XLogP1.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.82
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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Related Compounds

ethyl (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 86611645
ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 91491190
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35940805
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate
CID 169480983
ethyl (E)-3-[4-[(2-chloro-4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 32676711
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
CID 169480257

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate (CID 67059309) is ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(Cl)cc(S(=O)(=O)NC)c1.
What is the InChIKey of ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is CYMJJDAGYVFGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-3-18-12(15)5-4-9-6-10(13)8-11(7-9)19(16,17)14-2/h4-8,14H,3H2,1-2H3.
What are the key properties of ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate?
ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 303.77 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-5-(methylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 67059309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).