1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane

C13H19N3O4S — CID 119963612

IUPAC1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C13H19N3O4S/c1-2-11-4-5-12(16(17)18)10-13(11)21(19,20)15-8-3-6-14-7-9-15/h4-5,10,14H,2-3,6-9H2,1H3
InChIKeyYZOURSYPIZVXLA-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.14
Rot. Bonds4

About 1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane

1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane (PubChem CID 119963612) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
PubChem CID119963612
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C13H19N3O4S/c1-2-11-4-5-12(16(17)18)10-13(11)21(19,20)15-8-3-6-14-7-9-15/h4-5,10,14H,2-3,6-9H2,1H3
InChIKeyYZOURSYPIZVXLA-UHFFFAOYSA-N
XLogP1.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(2-fluoro-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 43255319
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963349
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 119959916
1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60595981
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
[1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972276
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
N-(4-methylphenyl)-4-nitro-2-piperazin-1-ylsulfonylaniline;hydrochloride
CID 172868023
N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18289993
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane (CID 119963612) is 1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane is CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCNCC1.
What is the InChIKey of 1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane?
The InChIKey is YZOURSYPIZVXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-11-4-5-12(16(17)18)10-13(11)21(19,20)15-8-3-6-14-7-9-15/h4-5,10,14H,2-3,6-9H2,1H3.
What are the key properties of 1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane?
1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane has a molecular weight of 313.38 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 119963612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).