3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol

C13H18N2O5S — CID 114680569

IUPAC3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol
SMILESCC1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CCC1O
InChIInChI=1S/C13H18N2O5S/c1-10-8-14(7-6-13(10)16)21(19,20)9-11-4-2-3-5-12(11)15(17)18/h2-5,10,13,16H,6-9H2,1H3
InChIKeySYZDFGNDZAQVMS-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.13
Rot. Bonds4

About 3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol

3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol (PubChem CID 114680569) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol.

Molecular Properties

Compound Name3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol
PubChem CID114680569
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol
SMILESCC1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CCC1O
InChIInChI=1S/C13H18N2O5S/c1-10-8-14(7-6-13(10)16)21(19,20)9-11-4-2-3-5-12(11)15(17)18/h2-5,10,13,16H,6-9H2,1H3
InChIKeySYZDFGNDZAQVMS-UHFFFAOYSA-N
XLogP1.13
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol
CID 62022024
2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
CID 4994526
1-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633
2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 114678614
5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 122105895
4-methyl-1-[2-(2-nitrophenyl)ethyl]piperidin-3-ol
CID 102959518
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114678258
1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680548
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 103900487
1-[(3-aminophenyl)methylsulfonyl]-3-methylpiperidin-4-ol
CID 114677570
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile
CID 3714837

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol?
The IUPAC name of 3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol (CID 114680569) is 3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol.
What is the SMILES notation for 3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol?
The canonical SMILES for 3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol is CC1CN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CCC1O.
What is the InChIKey of 3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol?
The InChIKey is SYZDFGNDZAQVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10-8-14(7-6-13(10)16)21(19,20)9-11-4-2-3-5-12(11)15(17)18/h2-5,10,13,16H,6-9H2,1H3.
What are the key properties of 3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol?
3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol has a molecular weight of 314.36 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol is sourced from PubChem (CID 114680569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).