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

C12H16N2O6S — CID 43394251

IUPAC1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CCCC(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-20-12-5-4-10(7-11(12)14(16)17)21(18,19)13-6-2-3-9(15)8-13/h4-5,7,9,15H,2-3,6,8H2,1H3
InChIKeyBJRISSXHBCUFQJ-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.75
Rot. Bonds4

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

1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol (PubChem CID 43394251) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
PubChem CID43394251
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CCCC(O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-20-12-5-4-10(7-11(12)14(16)17)21(18,19)13-6-2-3-9(15)8-13/h4-5,7,9,15H,2-3,6,8H2,1H3
InChIKeyBJRISSXHBCUFQJ-UHFFFAOYSA-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 ≤ 500316.34
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'}

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Related Compounds

5-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107216444
1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300359
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9279296
(3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol
CID 107225013
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
CID 120714407
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 47021589
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol (CID 43394251) is 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol is COc1ccc(S(=O)(=O)N2CCCC(O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol?
The InChIKey is BJRISSXHBCUFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-20-12-5-4-10(7-11(12)14(16)17)21(18,19)13-6-2-3-9(15)8-13/h4-5,7,9,15H,2-3,6,8H2,1H3.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol?
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol has a molecular weight of 316.34 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 1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol is sourced from PubChem (CID 43394251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).