3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile

C20H22N2O3S — CID 7711848

IUPAC3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
SMILESCCCCc1ccc(NC=C(C#N)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-4-5-16-6-8-17(9-7-16)22-15-20(14-21)26(23,24)19-12-10-18(25-2)11-13-19/h6-13,15,22H,3-5H2,1-2H3
InChIKeyNOQRUXFQCZVJFW-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.29
Rot. Bonds8

About 3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile

3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile (PubChem CID 7711848) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
PubChem CID7711848
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
SMILESCCCCc1ccc(NC=C(C#N)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-4-5-16-6-8-17(9-7-16)22-15-20(14-21)26(23,24)19-12-10-18(25-2)11-13-19/h6-13,15,22H,3-5H2,1-2H3
InChIKeyNOQRUXFQCZVJFW-UHFFFAOYSA-N
XLogP4.29
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile (CID 7711848) is 3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile is CCCCc1ccc(NC=C(C#N)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile?
The InChIKey is NOQRUXFQCZVJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-4-5-16-6-8-17(9-7-16)22-15-20(14-21)26(23,24)19-12-10-18(25-2)11-13-19/h6-13,15,22H,3-5H2,1-2H3.
What are the key properties of 3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile?
3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile has a molecular weight of 370.47 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylanilino)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 7711848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).