2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine

C16H18N4O5S — CID 121162803

IUPAC2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine
SMILESCc1nccc(OC2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C16H18N4O5S/c1-12-17-9-6-16(18-12)25-13-7-10-19(11-8-13)26(23,24)15-5-3-2-4-14(15)20(21)22/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyPNHCWPYTADFBRO-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.93
Rot. Bonds5

About 2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine

2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine (PubChem CID 121162803) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine.

Molecular Properties

Compound Name2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine
PubChem CID121162803
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine
SMILESCc1nccc(OC2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C16H18N4O5S/c1-12-17-9-6-16(18-12)25-13-7-10-19(11-8-13)26(23,24)15-5-3-2-4-14(15)20(21)22/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyPNHCWPYTADFBRO-UHFFFAOYSA-N
XLogP1.93
TPSA115.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]oxy-2-methylpyrimidine
CID 121162883
2-methyl-4-[1-(2-phenoxyethylsulfonyl)piperidin-4-yl]oxypyrimidine
CID 121162874
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine
CID 90494802
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2063878
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
[4-(2-methylpyrimidin-4-yl)oxycyclohexyl] methanesulfonate
CID 139342597
3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992677
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine?
The IUPAC name of 2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine (CID 121162803) is 2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine.
What is the SMILES notation for 2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine?
The canonical SMILES for 2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine is Cc1nccc(OC2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine?
The InChIKey is PNHCWPYTADFBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-12-17-9-6-16(18-12)25-13-7-10-19(11-8-13)26(23,24)15-5-3-2-4-14(15)20(21)22/h2-6,9,13H,7-8,10-11H2,1H3.
What are the key properties of 2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine?
2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine has a molecular weight of 378.41 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]oxypyrimidine is sourced from PubChem (CID 121162803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).