1-(4-methyl-3-nitrophenyl)sulfonylazepane

C13H18N2O4S — CID 2897084

IUPAC1-(4-methyl-3-nitrophenyl)sulfonylazepane
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-11-6-7-12(10-13(11)15(16)17)20(18,19)14-8-4-2-3-5-9-14/h6-7,10H,2-5,8-9H2,1H3
InChIKeyQAJAOCBFBYINDJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.47
Rot. Bonds3

About 1-(4-methyl-3-nitrophenyl)sulfonylazepane

1-(4-methyl-3-nitrophenyl)sulfonylazepane (PubChem CID 2897084) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)sulfonylazepane
PubChem CID2897084
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-(4-methyl-3-nitrophenyl)sulfonylazepane
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-11-6-7-12(10-13(11)15(16)17)20(18,19)14-8-4-2-3-5-9-14/h6-7,10H,2-5,8-9H2,1H3
InChIKeyQAJAOCBFBYINDJ-UHFFFAOYSA-N
XLogP2.47
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-methyl-3-nitrophenyl)sulfonylazepane?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylazepane (CID 2897084) is 1-(4-methyl-3-nitrophenyl)sulfonylazepane.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)sulfonylazepane?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)sulfonylazepane is Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)sulfonylazepane?
The InChIKey is QAJAOCBFBYINDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-11-6-7-12(10-13(11)15(16)17)20(18,19)14-8-4-2-3-5-9-14/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)sulfonylazepane?
1-(4-methyl-3-nitrophenyl)sulfonylazepane has a molecular weight of 298.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)sulfonylazepane is sourced from PubChem (CID 2897084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).