1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane

C12H17N3O4S — CID 2761086

IUPAC1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
SMILESCS(=O)(=O)c1ccc(N2CCCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)10-3-4-11(12(9-10)15(16)17)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3
InChIKeyIYWJJBSLJUDUFN-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.80
Rot. Bonds3

About 1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane

1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane (PubChem CID 2761086) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
PubChem CID2761086
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
SMILESCS(=O)(=O)c1ccc(N2CCCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)10-3-4-11(12(9-10)15(16)17)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3
InChIKeyIYWJJBSLJUDUFN-UHFFFAOYSA-N
XLogP0.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.80
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 1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane?
The IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane (CID 2761086) is 1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane?
The canonical SMILES for 1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane is CS(=O)(=O)c1ccc(N2CCCNCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane?
The InChIKey is IYWJJBSLJUDUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-20(18,19)10-3-4-11(12(9-10)15(16)17)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3.
What are the key properties of 1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane?
1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane has a molecular weight of 299.35 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane is sourced from PubChem (CID 2761086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).