1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine

C13H18N2O5S — CID 46633525

IUPAC1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C13H18N2O5S/c1-10-5-3-4-8-14(10)21(18,19)13-9-11(15(16)17)6-7-12(13)20-2/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyAHPWDLXKKDBNHY-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.17
Rot. Bonds4

About 1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine

1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine (PubChem CID 46633525) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
PubChem CID46633525
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
SMILESCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C13H18N2O5S/c1-10-5-3-4-8-14(10)21(18,19)13-9-11(15(16)17)6-7-12(13)20-2/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyAHPWDLXKKDBNHY-UHFFFAOYSA-N
XLogP2.17
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
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-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine 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

(4-nitrophenyl) 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 42996325
(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 82744915
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-4-nitroaniline
CID 62148963
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-5-nitroaniline
CID 62148964
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
4-[[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 47813924
N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline
CID 62163490
1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971570
1-(2,4-dimethoxyphenyl)sulfonyl-2-methylpiperidine
CID 19682578
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
(2S)-1-(4-fluoro-2-methoxyphenyl)sulfonyl-2-methylpiperidine
CID 870139
1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-2-methylpiperidine
CID 66485991

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine (CID 46633525) is 1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine is COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine?
The InChIKey is AHPWDLXKKDBNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10-5-3-4-8-14(10)21(18,19)13-9-11(15(16)17)6-7-12(13)20-2/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine?
1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine has a molecular weight of 314.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine is sourced from PubChem (CID 46633525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).