1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine

C13H19N3O4S — CID 63596741

IUPAC1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19N3O4S/c1-10(14)11-6-8-15(9-7-11)21(19,20)13-5-3-2-4-12(13)16(17)18/h2-5,10-11H,6-9,14H2,1H3
InChIKeyDPCXGGOILRVTFV-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.34
Rot. Bonds4

About 1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine

1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine (PubChem CID 63596741) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
PubChem CID63596741
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19N3O4S/c1-10(14)11-6-8-15(9-7-11)21(19,20)13-5-3-2-4-12(13)16(17)18/h2-5,10-11H,6-9,14H2,1H3
InChIKeyDPCXGGOILRVTFV-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
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

4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975012
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119975033
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
1-[1-(2,3-difluorophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974697
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583021
1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596925
1-[1-(2,3-difluorophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974696
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493089
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493086

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine (CID 63596741) is 1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine is CC(N)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine?
The InChIKey is DPCXGGOILRVTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-10(14)11-6-8-15(9-7-11)21(19,20)13-5-3-2-4-12(13)16(17)18/h2-5,10-11H,6-9,14H2,1H3.
What are the key properties of 1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine?
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine has a molecular weight of 313.38 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine is sourced from PubChem (CID 63596741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).