[4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate

C17H14N2O4S — CID 60528107

IUPAC[4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate
SMILESCS(=O)(=O)Nc1ccc(OC(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H14N2O4S/c1-24(21,22)19-15-6-8-16(9-7-15)23-17(20)10-5-13-3-2-4-14(11-13)12-18/h2-11,19H,1H3/b10-5+
InChIKeySMUGLLSXKKPBBQ-BJMVGYQFSA-N
MW342.38 g/mol
LogP2.55
Rot. Bonds5

About [4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate

[4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate (PubChem CID 60528107) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is [4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate
PubChem CID60528107
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name[4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate
SMILESCS(=O)(=O)Nc1ccc(OC(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H14N2O4S/c1-24(21,22)19-15-6-8-16(9-7-15)23-17(20)10-5-13-3-2-4-14(11-13)12-18/h2-11,19H,1H3/b10-5+
InChIKeySMUGLLSXKKPBBQ-BJMVGYQFSA-N
XLogP2.55
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938
(4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5353230
(4-cyano-2-methoxyphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2715605
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
(E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide
CID 91642737
methyl (E)-3-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 20780474
2-[(E)-3-(3-cyanophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 70288990
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate
CID 60562596
(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
CID 96539648
methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
CID 8765861

Frequently Asked Questions

What is the IUPAC name of [4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate?
The IUPAC name of [4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate (CID 60528107) is [4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate.
What is the SMILES notation for [4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate?
The canonical SMILES for [4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate is CS(=O)(=O)Nc1ccc(OC(=O)/C=C/c2cccc(C#N)c2)cc1.
What is the InChIKey of [4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate?
The InChIKey is SMUGLLSXKKPBBQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-24(21,22)19-15-6-8-16(9-7-15)23-17(20)10-5-13-3-2-4-14(11-13)12-18/h2-11,19H,1H3/b10-5+.
What are the key properties of [4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate?
[4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate has a molecular weight of 342.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 60528107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).