1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

C14H22ClN3O4S — CID 119984153

IUPAC1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C14H21N3O4S.ClH/c1-10-5-6-13(17(18)19)8-14(10)22(20,21)16-7-3-4-12(9-16)11(2)15;/h5-6,8,11-12H,3-4,7,9,15H2,1-2H3;1H
InChIKeyXVOBFARZCAEERU-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.07
Rot. Bonds4

About 1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride

1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (PubChem CID 119984153) has the molecular formula C14H22ClN3O4S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
PubChem CID119984153
Molecular FormulaC14H22ClN3O4S
Molecular Weight363.87 g/mol
Exact Mass363.10
IUPAC Name1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C14H21N3O4S.ClH/c1-10-5-6-13(17(18)19)8-14(10)22(20,21)16-7-3-4-12(9-16)11(2)15;/h5-6,8,11-12H,3-4,7,9,15H2,1-2H3;1H
InChIKeyXVOBFARZCAEERU-UHFFFAOYSA-N
XLogP2.07
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.07
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-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714788
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984257
1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984339
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 124678146
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984689
1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119975033
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984585
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride (CID 119984153) is 1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC(C(C)N)C1.Cl.
What is the InChIKey of 1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is XVOBFARZCAEERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S.ClH/c1-10-5-6-13(17(18)19)8-14(10)22(20,21)16-7-3-4-12(9-16)11(2)15;/h5-6,8,11-12H,3-4,7,9,15H2,1-2H3;1H.
What are the key properties of 1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 363.87 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 119984153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).