3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine

C13H18N2O4S — CID 3325668

IUPAC3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-10-4-3-7-14(9-10)20(18,19)12-6-5-11(2)13(8-12)15(16)17/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyUHRXKKDLGUICMX-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.32
Rot. Bonds3

About 3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine

3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine (PubChem CID 3325668) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
PubChem CID3325668
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S/c1-10-4-3-7-14(9-10)20(18,19)12-6-5-11(2)13(8-12)15(16)17/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyUHRXKKDLGUICMX-UHFFFAOYSA-N
XLogP2.32
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 42909440
(9aS)-2-(4-methyl-3-nitrophenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124741828
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9279296
(2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 25415131
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
The IUPAC name of 3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine (CID 3325668) is 3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for 3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for 3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine is Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
The InChIKey is UHRXKKDLGUICMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-4-3-7-14(9-10)20(18,19)12-6-5-11(2)13(8-12)15(16)17/h5-6,8,10H,3-4,7,9H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine has a molecular weight of 298.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 3325668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).