(3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine

C12H17N3O4S — CID 166174863

IUPAC(3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCC[C@H](N)C1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)12-5-4-10(15(16)17)7-11(12)14-6-2-3-9(13)8-14/h4-5,7,9H,2-3,6,8,13H2,1H3/t9-/m0/s1
InChIKeyRFNNOVNBLJJLFT-VIFPVBQESA-N
MW299.35 g/mol
LogP0.93
Rot. Bonds3

About (3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine

(3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine (PubChem CID 166174863) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine
PubChem CID166174863
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCC[C@H](N)C1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)12-5-4-10(15(16)17)7-11(12)14-6-2-3-9(13)8-14/h4-5,7,9H,2-3,6,8,13H2,1H3/t9-/m0/s1
InChIKeyRFNNOVNBLJJLFT-VIFPVBQESA-N
XLogP0.93
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.93
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
[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride
CID 166174872
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
1-(2-methyl-5-nitrophenyl)azetidin-3-amine
CID 65249583
1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 99790458
1-(2-ethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 119959916
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
(3R)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 28522353
1-(2-methyl-5-nitrophenyl)piperidin-4-amine
CID 62589225
2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
CID 43083204

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine?
The IUPAC name of (3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine (CID 166174863) is (3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine.
What is the SMILES notation for (3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine?
The canonical SMILES for (3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine is CS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCC[C@H](N)C1.
What is the InChIKey of (3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine?
The InChIKey is RFNNOVNBLJJLFT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-20(18,19)12-5-4-10(15(16)17)7-11(12)14-6-2-3-9(13)8-14/h4-5,7,9H,2-3,6,8,13H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine?
(3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine has a molecular weight of 299.35 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine is sourced from PubChem (CID 166174863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).