[(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine

C13H19N3O4S — CID 166174869

IUPAC[(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCC[C@H](CN)C1
InChIInChI=1S/C13H19N3O4S/c1-21(19,20)13-5-4-11(16(17)18)7-12(13)15-6-2-3-10(8-14)9-15/h4-5,7,10H,2-3,6,8-9,14H2,1H3/t10-/m1/s1
InChIKeyQKBWRXACIVKJMR-SNVBAGLBSA-N
MW313.38 g/mol
LogP1.17
Rot. Bonds4

About [(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine

[(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine (PubChem CID 166174869) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is [(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine
PubChem CID166174869
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name[(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCC[C@H](CN)C1
InChIInChI=1S/C13H19N3O4S/c1-21(19,20)13-5-4-11(16(17)18)7-12(13)15-6-2-3-10(8-14)9-15/h4-5,7,10H,2-3,6,8-9,14H2,1H3/t10-/m1/s1
InChIKeyQKBWRXACIVKJMR-SNVBAGLBSA-N
XLogP1.17
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.17
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
(3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine
CID 166174863
[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride
CID 166174872
1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
CID 75486201
[1-(2-ethyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972276
3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide
CID 133432579
[1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine
CID 80744262
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241451
N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241404
3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279210
1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 99790458

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine?
The IUPAC name of [(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine (CID 166174869) is [(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine.
What is the SMILES notation for [(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine?
The canonical SMILES for [(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine is CS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCC[C@H](CN)C1.
What is the InChIKey of [(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine?
The InChIKey is QKBWRXACIVKJMR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-21(19,20)13-5-4-11(16(17)18)7-12(13)15-6-2-3-10(8-14)9-15/h4-5,7,10H,2-3,6,8-9,14H2,1H3/t10-/m1/s1.
What are the key properties of [(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine?
[(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine has a molecular weight of 313.38 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine is sourced from PubChem (CID 166174869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).