1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine

C13H19N3O4S — CID 119959916

IUPAC1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC(N)C1
InChIInChI=1S/C13H19N3O4S/c1-2-10-5-6-12(16(17)18)8-13(10)21(19,20)15-7-3-4-11(14)9-15/h5-6,8,11H,2-4,7,9,14H2,1H3
InChIKeyNWNASJGKTPOGBW-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.27
Rot. Bonds4

About 1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine

1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine (PubChem CID 119959916) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine.

Molecular Properties

Compound Name1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
PubChem CID119959916
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
SMILESCCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC(N)C1
InChIInChI=1S/C13H19N3O4S/c1-2-10-5-6-12(16(17)18)8-13(10)21(19,20)15-7-3-4-11(14)9-15/h5-6,8,11H,2-4,7,9,14H2,1H3
InChIKeyNWNASJGKTPOGBW-UHFFFAOYSA-N
XLogP1.27
TPSA106.54 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 ≤ 51.27
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'}

Analyze 1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972276
(3R)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 28522353
1-(2-ethyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60595981
1-(2-ethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706008
1-(2-ethyl-5-nitrophenyl)sulfonyl-1,4-diazepane
CID 119963612
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971570
1-(2,6-dimethyl-4-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959462
1-(2-chloro-4-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971647
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-3-amine
CID 28540026
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714788

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine?
The IUPAC name of 1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine (CID 119959916) is 1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine.
What is the SMILES notation for 1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine?
The canonical SMILES for 1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine is CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC(N)C1.
What is the InChIKey of 1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine?
The InChIKey is NWNASJGKTPOGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-10-5-6-12(16(17)18)8-13(10)21(19,20)15-7-3-4-11(14)9-15/h5-6,8,11H,2-4,7,9,14H2,1H3.
What are the key properties of 1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine?
1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine has a molecular weight of 313.38 g/mol, XLogP of 1.27, 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)sulfonylpiperidin-3-amine is sourced from PubChem (CID 119959916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).