ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate

C17H19NO4S — CID 135035884

IUPACethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate
SMILESC=CCC(C#N)(C(=C)CS(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C17H19NO4S/c1-4-11-17(13-18,16(19)22-5-2)14(3)12-23(20,21)15-9-7-6-8-10-15/h4,6-10H,1,3,5,11-12H2,2H3
InChIKeyGKGFHCZUINGMJL-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.67
Rot. Bonds8

About ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate

ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate (PubChem CID 135035884) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate
PubChem CID135035884
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Nameethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate
SMILESC=CCC(C#N)(C(=C)CS(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C17H19NO4S/c1-4-11-17(13-18,16(19)22-5-2)14(3)12-23(20,21)15-9-7-6-8-10-15/h4,6-10H,1,3,5,11-12H2,2H3
InChIKeyGKGFHCZUINGMJL-UHFFFAOYSA-N
XLogP2.67
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Cyano-2-methyl-4-[3,5-bis(trifluoromethyl)phenylsulfonyl]butyric acid ethyl ester
CID 58591912
ethyl (2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate
CID 101742489
cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-1-cyano-2-fluorocyclopropane-1-carboxylate
CID 134955507
5-(Benzenesulfonyl)-3,3-dimethyloxolan-2-one
CID 21727499
Ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
CID 11660431
Ethyl 2-(benzenesulfonyl)-3-methylbutanoate
CID 15130525
Ethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl]-2-cyanopent-4-enoate
CID 11431022
Ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate
CID 11690633
Ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate
CID 11691460
Ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate
CID 90814169
ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate
CID 134900588
3,3-Dimethyl-5-(phenylsulfonyl)hex-5-en-1-yl-acetate
CID 168008438

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate?
The IUPAC name of ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate (CID 135035884) is ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate.
What is the SMILES notation for ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate?
The canonical SMILES for ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate is C=CCC(C#N)(C(=C)CS(=O)(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate?
The InChIKey is GKGFHCZUINGMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-4-11-17(13-18,16(19)22-5-2)14(3)12-23(20,21)15-9-7-6-8-10-15/h4,6-10H,1,3,5,11-12H2,2H3.
What are the key properties of ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate?
ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate has a molecular weight of 333.41 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate is sourced from PubChem (CID 135035884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).