2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile

C22H25NO4S — CID 4639608

IUPAC2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
SMILESCCCCCOc1ccc(C=C(C#N)S(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C22H25NO4S/c1-3-5-9-14-27-21-13-12-18(16-22(21)26-4-2)15-20(17-23)28(24,25)19-10-7-6-8-11-19/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3
InChIKeyNRJQGQSCMNPVCS-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.99
Rot. Bonds10

About 2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile

2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile (PubChem CID 4639608) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
PubChem CID4639608
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
SMILESCCCCCOc1ccc(C=C(C#N)S(=O)(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C22H25NO4S/c1-3-5-9-14-27-21-13-12-18(16-22(21)26-4-2)15-20(17-23)28(24,25)19-10-7-6-8-11-19/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3
InChIKeyNRJQGQSCMNPVCS-UHFFFAOYSA-N
XLogP4.99
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
CID 2206140
(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
CID 1186468
[4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 2956786
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide
CID 2207442
3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4193786
(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 22000602
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 110532944
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile (CID 4639608) is 2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile is CCCCCOc1ccc(C=C(C#N)S(=O)(=O)c2ccccc2)cc1OCC.
What is the InChIKey of 2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile?
The InChIKey is NRJQGQSCMNPVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-5-9-14-27-21-13-12-18(16-22(21)26-4-2)15-20(17-23)28(24,25)19-10-7-6-8-11-19/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile?
2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile has a molecular weight of 399.51 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 4639608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).