4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine

C13H18N2O5S — CID 62808316

IUPAC4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine
SMILESCS(=O)(=O)c1ccc(OC2CCC(N)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)11-6-7-13(12(8-11)15(16)17)20-10-4-2-9(14)3-5-10/h6-10H,2-5,14H2,1H3
InChIKeyBPGFTUFNNZEEKL-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.65
Rot. Bonds4

About 4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine

4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine (PubChem CID 62808316) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine.

Molecular Properties

Compound Name4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine
PubChem CID62808316
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine
SMILESCS(=O)(=O)c1ccc(OC2CCC(N)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)11-6-7-13(12(8-11)15(16)17)20-10-4-2-9(14)3-5-10/h6-10H,2-5,14H2,1H3
InChIKeyBPGFTUFNNZEEKL-UHFFFAOYSA-N
XLogP1.65
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine?
The IUPAC name of 4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine (CID 62808316) is 4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine.
What is the SMILES notation for 4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine?
The canonical SMILES for 4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine is CS(=O)(=O)c1ccc(OC2CCC(N)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine?
The InChIKey is BPGFTUFNNZEEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(18,19)11-6-7-13(12(8-11)15(16)17)20-10-4-2-9(14)3-5-10/h6-10H,2-5,14H2,1H3.
What are the key properties of 4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine?
4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine has a molecular weight of 314.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine is sourced from PubChem (CID 62808316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).