2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile

C17H23ClN2O2S — CID 4246735

IUPAC2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile
SMILESCC(C)(C)CC(C)(C)NC=C(C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O2S/c1-16(2,3)12-17(4,5)20-11-15(10-19)23(21,22)14-8-6-13(18)7-9-14/h6-9,11,20H,12H2,1-5H3
InChIKeyZFVMLIJMNCGMIN-UHFFFAOYSA-N
MW354.90 g/mol
LogP4.28
Rot. Bonds5

About 2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile

2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile (PubChem CID 4246735) has the molecular formula C17H23ClN2O2S and a molecular weight of 354.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile
PubChem CID4246735
Molecular FormulaC17H23ClN2O2S
Molecular Weight354.90 g/mol
Exact Mass354.12
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile
SMILESCC(C)(C)CC(C)(C)NC=C(C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O2S/c1-16(2,3)12-17(4,5)20-11-15(10-19)23(21,22)14-8-6-13(18)7-9-14/h6-9,11,20H,12H2,1-5H3
InChIKeyZFVMLIJMNCGMIN-UHFFFAOYSA-N
XLogP4.28
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 54.28
H-Bond Donors ≤ 51
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 2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile (CID 4246735) is 2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile is CC(C)(C)CC(C)(C)NC=C(C#N)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile?
The InChIKey is ZFVMLIJMNCGMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2S/c1-16(2,3)12-17(4,5)20-11-15(10-19)23(21,22)14-8-6-13(18)7-9-14/h6-9,11,20H,12H2,1-5H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile has a molecular weight of 354.90 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 4246735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).