1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol

C13H18N2O5S — CID 43502869

IUPAC1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCC(O)CC2)cc1C
InChIInChI=1S/C13H18N2O5S/c1-9-7-12(15(17)18)13(8-10(9)2)21(19,20)14-5-3-11(16)4-6-14/h7-8,11,16H,3-6H2,1-2H3
InChIKeyLDJQTMVXRGAXBR-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.36
Rot. Bonds3

About 1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol

1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol (PubChem CID 43502869) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol
PubChem CID43502869
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCC(O)CC2)cc1C
InChIInChI=1S/C13H18N2O5S/c1-9-7-12(15(17)18)13(8-10(9)2)21(19,20)14-5-3-11(16)4-6-14/h7-8,11,16H,3-6H2,1-2H3
InChIKeyLDJQTMVXRGAXBR-UHFFFAOYSA-N
XLogP1.36
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.36
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'}

Analyze 1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-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

[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027928
1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-ol
CID 23853542
(3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 97003316
1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984339
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
(3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 79031547
2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120718636
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782
1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
CID 47157198
1-(4-hydroxy-2,6-dimethylphenyl)sulfonylpiperidin-4-ol
CID 91759163
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62152076

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol?
The IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol (CID 43502869) is 1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol.
What is the SMILES notation for 1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol?
The canonical SMILES for 1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol is Cc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCC(O)CC2)cc1C.
What is the InChIKey of 1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol?
The InChIKey is LDJQTMVXRGAXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-7-12(15(17)18)13(8-10(9)2)21(19,20)14-5-3-11(16)4-6-14/h7-8,11,16H,3-6H2,1-2H3.
What are the key properties of 1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol?
1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol has a molecular weight of 314.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol is sourced from PubChem (CID 43502869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).