[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride

C13H21Cl2N3O4S — CID 166174872

IUPAC[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCC(CN)CC1.Cl.Cl
InChIInChI=1S/C13H19N3O4S.2ClH/c1-21(19,20)13-3-2-11(16(17)18)8-12(13)15-6-4-10(9-14)5-7-15;;/h2-3,8,10H,4-7,9,14H2,1H3;2*1H
InChIKeyPMAKYHKPHBNOGX-UHFFFAOYSA-N
MW386.30 g/mol
LogP2.02
Rot. Bonds4

About [1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride

[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride (PubChem CID 166174872) has the molecular formula C13H21Cl2N3O4S and a molecular weight of 386.30 g/mol. Its IUPAC name is [1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride
PubChem CID166174872
Molecular FormulaC13H21Cl2N3O4S
Molecular Weight386.30 g/mol
Exact Mass385.06
IUPAC Name[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCC(CN)CC1.Cl.Cl
InChIInChI=1S/C13H19N3O4S.2ClH/c1-21(19,20)13-3-2-11(16(17)18)8-12(13)15-6-4-10(9-14)5-7-15;;/h2-3,8,10H,4-7,9,14H2,1H3;2*1H
InChIKeyPMAKYHKPHBNOGX-UHFFFAOYSA-N
XLogP2.02
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine
CID 166174871
[(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine
CID 166174869
1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
CID 75486201
(3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine
CID 166174863
[1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972276
1-(2-methyl-5-nitrophenyl)piperidin-4-amine
CID 62589225
2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride
CID 166174854
[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol
CID 170868844
N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
CID 59597809
3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 104719954
[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine
CID 71644867
1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 99790458

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride?
The IUPAC name of [1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride (CID 166174872) is [1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride.
What is the SMILES notation for [1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride?
The canonical SMILES for [1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride is CS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCC(CN)CC1.Cl.Cl.
What is the InChIKey of [1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride?
The InChIKey is PMAKYHKPHBNOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.2ClH/c1-21(19,20)13-3-2-11(16(17)18)8-12(13)15-6-4-10(9-14)5-7-15;;/h2-3,8,10H,4-7,9,14H2,1H3;2*1H.
What are the key properties of [1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride?
[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride has a molecular weight of 386.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride is sourced from PubChem (CID 166174872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).