N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline

C14H20N2O4S2 — CID 133402014

IUPACN-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
SMILESCSC1CCCC(Nc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)C1
InChIInChI=1S/C14H20N2O4S2/c1-21-12-5-3-4-10(8-12)15-11-6-7-13(16(17)18)14(9-11)22(2,19)20/h6-7,9-10,12,15H,3-5,8H2,1-2H3
InChIKeyCNJGBSGOIDHEDJ-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.08
Rot. Bonds5

About N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline

N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline (PubChem CID 133402014) has the molecular formula C14H20N2O4S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
PubChem CID133402014
Molecular FormulaC14H20N2O4S2
Molecular Weight344.46 g/mol
Exact Mass344.09
IUPAC NameN-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
SMILESCSC1CCCC(Nc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)C1
InChIInChI=1S/C14H20N2O4S2/c1-21-12-5-3-4-10(8-12)15-11-6-7-13(16(17)18)14(9-11)22(2,19)20/h6-7,9-10,12,15H,3-5,8H2,1-2H3
InChIKeyCNJGBSGOIDHEDJ-UHFFFAOYSA-N
XLogP3.08
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline
CID 113237756
N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline
CID 133402836
1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
CID 133401207
2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103828636
2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103703273
6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine
CID 103739215
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonylpyridin-2-amine
CID 106544504
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732
3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 133412055
3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448438

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline (CID 133402014) is N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline is CSC1CCCC(Nc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)C1.
What is the InChIKey of N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline?
The InChIKey is CNJGBSGOIDHEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S2/c1-21-12-5-3-4-10(8-12)15-11-6-7-13(16(17)18)14(9-11)22(2,19)20/h6-7,9-10,12,15H,3-5,8H2,1-2H3.
What are the key properties of N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline?
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline has a molecular weight of 344.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133402014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).