1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol

C15H22N2O5S — CID 133401207

IUPAC1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
SMILESCS(=O)(=O)c1cc(NCC(O)C2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O5S/c1-23(21,22)15-9-12(7-8-13(15)17(19)20)16-10-14(18)11-5-3-2-4-6-11/h7-9,11,14,16,18H,2-6,10H2,1H3
InChIKeyFHRQDSZMIWLWSG-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.35
Rot. Bonds6

About 1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol

1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol (PubChem CID 133401207) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol.

Molecular Properties

Compound Name1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
PubChem CID133401207
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
SMILESCS(=O)(=O)c1cc(NCC(O)C2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O5S/c1-23(21,22)15-9-12(7-8-13(15)17(19)20)16-10-14(18)11-5-3-2-4-6-11/h7-9,11,14,16,18H,2-6,10H2,1H3
InChIKeyFHRQDSZMIWLWSG-UHFFFAOYSA-N
XLogP2.35
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
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-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405074
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
CID 133402014
3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline
CID 133412116
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133412299
N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402070
N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402069
N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline
CID 133402836
N-[2-(2-fluorophenoxy)propyl]-3-methylsulfonyl-4-nitroaniline
CID 133402533

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol?
The IUPAC name of 1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol (CID 133401207) is 1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol.
What is the SMILES notation for 1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol?
The canonical SMILES for 1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol is CS(=O)(=O)c1cc(NCC(O)C2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol?
The InChIKey is FHRQDSZMIWLWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-23(21,22)15-9-12(7-8-13(15)17(19)20)16-10-14(18)11-5-3-2-4-6-11/h7-9,11,14,16,18H,2-6,10H2,1H3.
What are the key properties of 1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol?
1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol has a molecular weight of 342.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol is sourced from PubChem (CID 133401207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).