2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile

C17H13F2NO4S — CID 2956256

IUPAC2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)S(=O)(=O)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C17H13F2NO4S/c1-23-16-10-12(7-8-15(16)24-17(18)19)9-14(11-20)25(21,22)13-5-3-2-4-6-13/h2-10,17H,1H3
InChIKeyZLIAGRIGKPJXKL-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.63
Rot. Bonds6

About 2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 2956256) has the molecular formula C17H13F2NO4S and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
PubChem CID2956256
Molecular FormulaC17H13F2NO4S
Molecular Weight365.36 g/mol
Exact Mass365.05
IUPAC Name2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)S(=O)(=O)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C17H13F2NO4S/c1-23-16-10-12(7-8-15(16)24-17(18)19)9-14(11-20)25(21,22)13-5-3-2-4-6-13/h2-10,17H,1H3
InChIKeyZLIAGRIGKPJXKL-UHFFFAOYSA-N
XLogP3.63
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
CID 1186468
[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate
CID 17372950
2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 2207442
(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 1186479
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78565472
(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
propan-2-yl (E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6213682
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337141
2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile
CID 7948979

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile (CID 2956256) is 2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile is COc1cc(C=C(C#N)S(=O)(=O)c2ccccc2)ccc1OC(F)F.
What is the InChIKey of 2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is ZLIAGRIGKPJXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4S/c1-23-16-10-12(7-8-15(16)24-17(18)19)9-14(11-20)25(21,22)13-5-3-2-4-6-13/h2-10,17H,1H3.
What are the key properties of 2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 365.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 2956256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).