1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

C13H20ClN3O4S — CID 86813045

IUPAC1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-10(14)11-3-2-8-15(9-11)21(19,20)13-6-4-12(5-7-13)16(17)18;/h4-7,10-11H,2-3,8-9,14H2,1H3;1H
InChIKeyPNYAVXPMEIBACL-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.76
Rot. Bonds4

About 1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (PubChem CID 86813045) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
PubChem CID86813045
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-10(14)11-3-2-8-15(9-11)21(19,20)13-6-4-12(5-7-13)16(17)18;/h4-7,10-11H,2-3,8-9,14H2,1H3;1H
InChIKeyPNYAVXPMEIBACL-UHFFFAOYSA-N
XLogP1.76
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.76
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-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215
1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984153
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
1-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984263
(1R)-1-[(3R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124684747
4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119984385
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984257
1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984637
2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203418
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119984380
1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984478
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (CID 86813045) is 1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is CC(N)C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.Cl.
What is the InChIKey of 1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is PNYAVXPMEIBACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-10(14)11-3-2-8-15(9-11)21(19,20)13-6-4-12(5-7-13)16(17)18;/h4-7,10-11H,2-3,8-9,14H2,1H3;1H.
What are the key properties of 1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 86813045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).