1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene

C22H25NO2S — CID 58344236

IUPAC1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)CC3CCC(C)CC3)cc2C)cc1
InChIInChI=1S/C22H25NO2S/c1-16-4-6-18(7-5-16)15-26(24,25)21-12-13-22(17(2)14-21)19-8-10-20(23-3)11-9-19/h8-14,16,18H,4-7,15H2,1-2H3
InChIKeyZEGQGVAKCUKAQM-UHFFFAOYSA-N
MW367.51 g/mol
LogP5.81
Rot. Bonds4

About 1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene

1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene (PubChem CID 58344236) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is 1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene.

Molecular Properties

Compound Name1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene
PubChem CID58344236
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)CC3CCC(C)CC3)cc2C)cc1
InChIInChI=1S/C22H25NO2S/c1-16-4-6-18(7-5-16)15-26(24,25)21-12-13-22(17(2)14-21)19-8-10-20(23-3)11-9-19/h8-14,16,18H,4-7,15H2,1-2H3
InChIKeyZEGQGVAKCUKAQM-UHFFFAOYSA-N
XLogP5.81
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene?
The IUPAC name of 1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene (CID 58344236) is 1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene.
What is the SMILES notation for 1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene?
The canonical SMILES for 1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene is [C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)CC3CCC(C)CC3)cc2C)cc1.
What is the InChIKey of 1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene?
The InChIKey is ZEGQGVAKCUKAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-16-4-6-18(7-5-16)15-26(24,25)21-12-13-22(17(2)14-21)19-8-10-20(23-3)11-9-19/h8-14,16,18H,4-7,15H2,1-2H3.
What are the key properties of 1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene?
1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene has a molecular weight of 367.51 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanophenyl)-2-methyl-4-[(4-methylcyclohexyl)methylsulfonyl]benzene is sourced from PubChem (CID 58344236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).