3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline

C16H24N2O4S — CID 133412055

IUPAC3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C16H24N2O4S/c1-11-10-16(2,3)8-7-13(11)17-12-5-6-14(18(19)20)15(9-12)23(4,21)22/h5-6,9,11,13,17H,7-8,10H2,1-4H3
InChIKeyYALGOULDXAQYCZ-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.62
Rot. Bonds4

About 3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline

3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline (PubChem CID 133412055) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
PubChem CID133412055
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C16H24N2O4S/c1-11-10-16(2,3)8-7-13(11)17-12-5-6-14(18(19)20)15(9-12)23(4,21)22/h5-6,9,11,13,17H,7-8,10H2,1-4H3
InChIKeyYALGOULDXAQYCZ-UHFFFAOYSA-N
XLogP3.62
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.62
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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Related Compounds

3-chloro-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 82865048
4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321504
4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321658
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623
N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline
CID 133402836
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
CID 133402014
4-ethyl-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321095
6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 133401687
N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133412299
2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 103114591
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline?
The IUPAC name of 3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline (CID 133412055) is 3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline.
What is the SMILES notation for 3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline?
The canonical SMILES for 3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline is CC1CC(C)(C)CCC1Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1.
What is the InChIKey of 3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline?
The InChIKey is YALGOULDXAQYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-11-10-16(2,3)8-7-13(11)17-12-5-6-14(18(19)20)15(9-12)23(4,21)22/h5-6,9,11,13,17H,7-8,10H2,1-4H3.
What are the key properties of 3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline?
3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline has a molecular weight of 340.45 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline is sourced from PubChem (CID 133412055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).