(3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol

C12H16N2O6S — CID 107225013

IUPAC(3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C12H16N2O6S/c1-20-11-7-9(14(16)17)4-5-12(11)21(18,19)13-6-2-3-10(15)8-13/h4-5,7,10,15H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyVWGLHMAUUXZKPJ-JTQLQIEISA-N
MW316.33 g/mol
LogP0.75
Rot. Bonds4

About (3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol

(3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol (PubChem CID 107225013) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is (3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol
PubChem CID107225013
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name(3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C12H16N2O6S/c1-20-11-7-9(14(16)17)4-5-12(11)21(18,19)13-6-2-3-10(15)8-13/h4-5,7,10,15H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyVWGLHMAUUXZKPJ-JTQLQIEISA-N
XLogP0.75
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.75
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'}

Analyze (3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine
CID 98727455
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984257
(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39617924
1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980430
1-(2-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 62916775
N-(2-methoxy-4-nitrophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 19583470
1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperidin-3-ol
CID 43502996
1-[2-(methylamino)-5-nitrophenyl]sulfonylpyrrolidin-3-ol
CID 62943650
1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971570

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol?
The IUPAC name of (3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol (CID 107225013) is (3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol.
What is the SMILES notation for (3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol?
The canonical SMILES for (3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC[C@H](O)C1.
What is the InChIKey of (3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol?
The InChIKey is VWGLHMAUUXZKPJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-20-11-7-9(14(16)17)4-5-12(11)21(18,19)13-6-2-3-10(15)8-13/h4-5,7,10,15H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol?
(3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol has a molecular weight of 316.33 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol is sourced from PubChem (CID 107225013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).