2-(4-nitrophenyl)sulfonylcycloheptan-1-amine

C13H18N2O4S — CID 64644932

IUPAC2-(4-nitrophenyl)sulfonylcycloheptan-1-amine
SMILESNC1CCCCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4S/c14-12-4-2-1-3-5-13(12)20(18,19)11-8-6-10(7-9-11)15(16)17/h6-9,12-13H,1-5,14H2
InChIKeyGQQYPWGOBYBRNC-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.03
Rot. Bonds3

About 2-(4-nitrophenyl)sulfonylcycloheptan-1-amine

2-(4-nitrophenyl)sulfonylcycloheptan-1-amine (PubChem CID 64644932) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfonylcycloheptan-1-amine.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfonylcycloheptan-1-amine
PubChem CID64644932
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-(4-nitrophenyl)sulfonylcycloheptan-1-amine
SMILESNC1CCCCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4S/c14-12-4-2-1-3-5-13(12)20(18,19)11-8-6-10(7-9-11)15(16)17/h6-9,12-13H,1-5,14H2
InChIKeyGQQYPWGOBYBRNC-UHFFFAOYSA-N
XLogP2.03
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.03
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

2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine
CID 64675513
2-(4-bromophenyl)sulfonylcycloheptan-1-amine
CID 64646056
2-(benzenesulfonyl)cycloheptan-1-amine
CID 62916688
2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile
CID 64691417
2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine
CID 64675519
2-(benzenesulfonyl)cyclohexan-1-amine
CID 62918222
2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile
CID 64692024
N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide
CID 86814144
N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine
CID 64645323
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
2-(4-tert-butylphenyl)sulfonylcyclopentan-1-amine
CID 64646828
2-(4-fluorophenyl)sulfonylcyclobutan-1-amine
CID 134203404

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfonylcycloheptan-1-amine?
The IUPAC name of 2-(4-nitrophenyl)sulfonylcycloheptan-1-amine (CID 64644932) is 2-(4-nitrophenyl)sulfonylcycloheptan-1-amine.
What is the SMILES notation for 2-(4-nitrophenyl)sulfonylcycloheptan-1-amine?
The canonical SMILES for 2-(4-nitrophenyl)sulfonylcycloheptan-1-amine is NC1CCCCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfonylcycloheptan-1-amine?
The InChIKey is GQQYPWGOBYBRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-12-4-2-1-3-5-13(12)20(18,19)11-8-6-10(7-9-11)15(16)17/h6-9,12-13H,1-5,14H2.
What are the key properties of 2-(4-nitrophenyl)sulfonylcycloheptan-1-amine?
2-(4-nitrophenyl)sulfonylcycloheptan-1-amine has a molecular weight of 298.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfonylcycloheptan-1-amine is sourced from PubChem (CID 64644932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).