3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

C15H24ClN3O5S — CID 119992677

IUPAC3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C15H23N3O5S.ClH/c1-12-14(18(19)20)4-2-5-15(12)24(21,22)17-9-6-13(7-10-17)23-11-3-8-16;/h2,4-5,13H,3,6-11,16H2,1H3;1H
InChIKeyJZQMTJYXRFLAFI-UHFFFAOYSA-N
MW393.89 g/mol
LogP1.84
Rot. Bonds7

About 3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (PubChem CID 119992677) has the molecular formula C15H24ClN3O5S and a molecular weight of 393.89 g/mol. Its IUPAC name is 3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
PubChem CID119992677
Molecular FormulaC15H24ClN3O5S
Molecular Weight393.89 g/mol
Exact Mass393.11
IUPAC Name3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C15H23N3O5S.ClH/c1-12-14(18(19)20)4-2-5-15(12)24(21,22)17-9-6-13(7-10-17)23-11-3-8-16;/h2,4-5,13H,3,6-11,16H2,1H3;1H
InChIKeyJZQMTJYXRFLAFI-UHFFFAOYSA-N
XLogP1.84
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992686
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992794
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712468
3-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 115553935
3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 120712427
N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990524
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride
CID 119992911
N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide
CID 39659066
3-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (CID 119992677) is 3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(OCCCN)CC1.Cl.
What is the InChIKey of 3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The InChIKey is JZQMTJYXRFLAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S.ClH/c1-12-14(18(19)20)4-2-5-15(12)24(21,22)17-9-6-13(7-10-17)23-11-3-8-16;/h2,4-5,13H,3,6-11,16H2,1H3;1H.
What are the key properties of 3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride has a molecular weight of 393.89 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 119992677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).