4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene

C16H14ClNO2S — CID 3900928

IUPAC4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene
SMILES[C-]#[N+]c1ccc(Cl)cc1C(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14ClNO2S/c1-11-4-7-14(8-5-11)21(19,20)12(2)15-10-13(17)6-9-16(15)18-3/h4-10,12H,1-2H3
InChIKeyPXUIYNLUNRJKPI-UHFFFAOYSA-N
MW319.81 g/mol
LogP4.73
Rot. Bonds3

About 4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene

4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene (PubChem CID 3900928) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene.

Molecular Properties

Compound Name4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene
PubChem CID3900928
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene
SMILES[C-]#[N+]c1ccc(Cl)cc1C(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14ClNO2S/c1-11-4-7-14(8-5-11)21(19,20)12(2)15-10-13(17)6-9-16(15)18-3/h4-10,12H,1-2H3
InChIKeyPXUIYNLUNRJKPI-UHFFFAOYSA-N
XLogP4.73
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene?
The IUPAC name of 4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene (CID 3900928) is 4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene.
What is the SMILES notation for 4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene?
The canonical SMILES for 4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene is [C-]#[N+]c1ccc(Cl)cc1C(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene?
The InChIKey is PXUIYNLUNRJKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-11-4-7-14(8-5-11)21(19,20)12(2)15-10-13(17)6-9-16(15)18-3/h4-10,12H,1-2H3.
What are the key properties of 4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene?
4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene has a molecular weight of 319.81 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-isocyano-2-[1-(4-methylphenyl)sulfonylethyl]benzene is sourced from PubChem (CID 3900928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).