(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile

C24H21NO4S — CID 1186468

IUPAC(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)ccc1OCCc1ccccc1
InChIInChI=1S/C24H21NO4S/c1-28-24-17-20(12-13-23(24)29-15-14-19-8-4-2-5-9-19)16-22(18-25)30(26,27)21-10-6-3-7-11-21/h2-13,16-17H,14-15H2,1H3/b22-16+
InChIKeyRMMBVHFTTICEQE-CJLVFECKSA-N
MW419.50 g/mol
LogP4.66
Rot. Bonds8

About (E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile (PubChem CID 1186468) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
PubChem CID1186468
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)ccc1OCCc1ccccc1
InChIInChI=1S/C24H21NO4S/c1-28-24-17-20(12-13-23(24)29-15-14-19-8-4-2-5-9-19)16-22(18-25)30(26,27)21-10-6-3-7-11-21/h2-13,16-17H,14-15H2,1H3/b22-16+
InChIKeyRMMBVHFTTICEQE-CJLVFECKSA-N
XLogP4.66
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.66
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

2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 2207442
2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
CID 71424089
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256
[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate
CID 17372950
(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635
2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 4639608
(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
CID 2206140
(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 1186479
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
2-(benzenesulfonyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-enenitrile
CID 2957951
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 (E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile (CID 1186468) is (E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile is COc1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)ccc1OCCc1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile?
The InChIKey is RMMBVHFTTICEQE-CJLVFECKSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-28-24-17-20(12-13-23(24)29-15-14-19-8-4-2-5-9-19)16-22(18-25)30(26,27)21-10-6-3-7-11-21/h2-13,16-17H,14-15H2,1H3/b22-16+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile has a molecular weight of 419.50 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 1186468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).