1-(4-methyl-2-nitrophenyl)sulfonylazepane

C13H18N2O4S — CID 973417

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

About 1-(4-methyl-2-nitrophenyl)sulfonylazepane

1-(4-methyl-2-nitrophenyl)sulfonylazepane (PubChem CID 973417) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(4-methyl-2-nitrophenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-methyl-2-nitrophenyl)sulfonylazepane
PubChem CID973417
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-(4-methyl-2-nitrophenyl)sulfonylazepane
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4S/c1-11-6-7-13(12(10-11)15(16)17)20(18,19)14-8-4-2-3-5-9-14/h6-7,10H,2-5,8-9H2,1H3
InChIKeySDAXCYDDOSPHID-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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Related Compounds

1-(4-chloro-2-nitrophenyl)sulfonylpiperidine
CID 47157093
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737
(3-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazine
CID 43325262
1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one
CID 22222409
(8aR)-7-(4-methyl-2-nitrophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 96533482
1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride
CID 68802288
4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane
CID 71941403
1-(4-methyl-2-nitrophenyl)sulfonylpiperazin-2-ol;hydrochloride
CID 174467980
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988
1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
CID 47157198
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-nitrophenyl)sulfonylazepane?
The IUPAC name of 1-(4-methyl-2-nitrophenyl)sulfonylazepane (CID 973417) is 1-(4-methyl-2-nitrophenyl)sulfonylazepane.
What is the SMILES notation for 1-(4-methyl-2-nitrophenyl)sulfonylazepane?
The canonical SMILES for 1-(4-methyl-2-nitrophenyl)sulfonylazepane is Cc1ccc(S(=O)(=O)N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methyl-2-nitrophenyl)sulfonylazepane?
The InChIKey is SDAXCYDDOSPHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-11-6-7-13(12(10-11)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-2-nitrophenyl)sulfonylazepane?
1-(4-methyl-2-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-2-nitrophenyl)sulfonylazepane is sourced from PubChem (CID 973417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).