N-cyclohexyl-4-methylsulfonyl-2-nitroaniline

C13H18N2O4S — CID 9186946

IUPACN-cyclohexyl-4-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4S/c1-20(18,19)11-7-8-12(13(9-11)15(16)17)14-10-5-3-2-4-6-10/h7-10,14H,2-6H2,1H3
InChIKeyWUFBTXCLIKPPLB-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.74
Rot. Bonds4

About N-cyclohexyl-4-methylsulfonyl-2-nitroaniline

N-cyclohexyl-4-methylsulfonyl-2-nitroaniline (PubChem CID 9186946) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-cyclohexyl-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-cyclohexyl-4-methylsulfonyl-2-nitroaniline
PubChem CID9186946
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-cyclohexyl-4-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4S/c1-20(18,19)11-7-8-12(13(9-11)15(16)17)14-10-5-3-2-4-6-10/h7-10,14H,2-6H2,1H3
InChIKeyWUFBTXCLIKPPLB-UHFFFAOYSA-N
XLogP2.74
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-cyclohexyl-4-methylsulfonyl-2-nitroaniline (CID 9186946) is N-cyclohexyl-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-cyclohexyl-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-cyclohexyl-4-methylsulfonyl-2-nitroaniline is CS(=O)(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclohexyl-4-methylsulfonyl-2-nitroaniline?
The InChIKey is WUFBTXCLIKPPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-20(18,19)11-7-8-12(13(9-11)15(16)17)14-10-5-3-2-4-6-10/h7-10,14H,2-6H2,1H3.
What are the key properties of N-cyclohexyl-4-methylsulfonyl-2-nitroaniline?
N-cyclohexyl-4-methylsulfonyl-2-nitroaniline has a molecular weight of 298.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 9186946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).