6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine

C13H20N2O5S — CID 167530155

IUPAC6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine
SMILESCS(=O)(=O)c1ccc(OCCCCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O5S/c1-21(18,19)11-6-7-13(12(10-11)15(16)17)20-9-5-3-2-4-8-14/h6-7,10H,2-5,8-9,14H2,1H3
InChIKeyHKKHDIOAQUMIAQ-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.90
Rot. Bonds9

About 6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine

6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine (PubChem CID 167530155) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine.

Molecular Properties

Compound Name6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine
PubChem CID167530155
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine
SMILESCS(=O)(=O)c1ccc(OCCCCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O5S/c1-21(18,19)11-6-7-13(12(10-11)15(16)17)20-9-5-3-2-4-8-14/h6-7,10H,2-5,8-9,14H2,1H3
InChIKeyHKKHDIOAQUMIAQ-UHFFFAOYSA-N
XLogP1.90
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 55065259
11-(2-nitrophenoxy)undecan-1-amine
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4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide
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N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide
CID 21209849
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine?
The IUPAC name of 6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine (CID 167530155) is 6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine.
What is the SMILES notation for 6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine?
The canonical SMILES for 6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine is CS(=O)(=O)c1ccc(OCCCCCCN)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine?
The InChIKey is HKKHDIOAQUMIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-21(18,19)11-6-7-13(12(10-11)15(16)17)20-9-5-3-2-4-8-14/h6-7,10H,2-5,8-9,14H2,1H3.
What are the key properties of 6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine?
6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine has a molecular weight of 316.38 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine is sourced from PubChem (CID 167530155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).