(4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

C20H22N2O6S — CID 1249472

IUPAC(4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H22N2O6S/c1-15-2-8-19(9-3-15)29(26,27)21-12-10-17(11-13-21)20(23)28-14-16-4-6-18(7-5-16)22(24)25/h2-9,17H,10-14H2,1H3
InChIKeyNMSHAVNWUQUBMP-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.05
Rot. Bonds6

About (4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

(4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 1249472) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID1249472
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name(4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H22N2O6S/c1-15-2-8-19(9-3-15)29(26,27)21-12-10-17(11-13-21)20(23)28-14-16-4-6-18(7-5-16)22(24)25/h2-9,17H,10-14H2,1H3
InChIKeyNMSHAVNWUQUBMP-UHFFFAOYSA-N
XLogP3.05
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 1249472) is (4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is NMSHAVNWUQUBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-15-2-8-19(9-3-15)29(26,27)21-12-10-17(11-13-21)20(23)28-14-16-4-6-18(7-5-16)22(24)25/h2-9,17H,10-14H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
(4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1249472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).