(E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile

C23H18N2O2S — CID 2208030

IUPAC(E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile
SMILESCCn1c2ccccc2c2cc(/C=C(\C#N)S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C23H18N2O2S/c1-2-25-22-11-7-6-10-20(22)21-15-17(12-13-23(21)25)14-19(16-24)28(26,27)18-8-4-3-5-9-18/h3-15H,2H2,1H3/b19-14+
InChIKeyOJDWVRRHPZTKIO-XMHGGMMESA-N
MW386.48 g/mol
LogP5.15
Rot. Bonds4

About (E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile (PubChem CID 2208030) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile
PubChem CID2208030
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name(E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile
SMILESCCn1c2ccccc2c2cc(/C=C(\C#N)S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C23H18N2O2S/c1-2-25-22-11-7-6-10-20(22)21-15-17(12-13-23(21)25)14-19(16-24)28(26,27)18-8-4-3-5-9-18/h3-15H,2H2,1H3/b19-14+
InChIKeyOJDWVRRHPZTKIO-XMHGGMMESA-N
XLogP5.15
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile (CID 2208030) is (E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile is CCn1c2ccccc2c2cc(/C=C(\C#N)S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile?
The InChIKey is OJDWVRRHPZTKIO-XMHGGMMESA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-2-25-22-11-7-6-10-20(22)21-15-17(12-13-23(21)25)14-19(16-24)28(26,27)18-8-4-3-5-9-18/h3-15H,2H2,1H3/b19-14+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile?
(E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile has a molecular weight of 386.48 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 2208030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).