[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol

C12H17N3O5S — CID 62153620

IUPAC[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol
SMILESNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1CO
InChIInChI=1S/C12H17N3O5S/c13-11-5-4-9(15(17)18)7-12(11)21(19,20)14-6-2-1-3-10(14)8-16/h4-5,7,10,16H,1-3,6,8,13H2
InChIKeyCIOYPDODXGKARU-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.71
Rot. Bonds4

About [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol

[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol (PubChem CID 62153620) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol
PubChem CID62153620
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol
SMILESNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1CO
InChIInChI=1S/C12H17N3O5S/c13-11-5-4-9(15(17)18)7-12(11)21(19,20)14-6-2-1-3-10(14)8-16/h4-5,7,10,16H,1-3,6,8,13H2
InChIKeyCIOYPDODXGKARU-UHFFFAOYSA-N
XLogP0.71
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol
CID 62163311
[1-(2-amino-6-fluoro-4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 62158489
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
2-(3-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146845
[1-(4-hydrazinyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409810
[(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212326
[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027928
[1-(3-amino-4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 115328812
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409335
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
[(2R)-1-(2-amino-4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212246

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol?
The IUPAC name of [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol (CID 62153620) is [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol.
What is the SMILES notation for [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol?
The canonical SMILES for [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol is Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1CO.
What is the InChIKey of [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol?
The InChIKey is CIOYPDODXGKARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c13-11-5-4-9(15(17)18)7-12(11)21(19,20)14-6-2-1-3-10(14)8-16/h4-5,7,10,16H,1-3,6,8,13H2.
What are the key properties of [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol?
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol has a molecular weight of 315.35 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol is sourced from PubChem (CID 62153620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).