(4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C21H24N2O7S — CID 55340843

IUPAC(4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O7S/c1-14-4-7-20(15(2)12-14)31(27,28)22-10-8-16(9-11-22)21(24)30-19-6-5-17(29-3)13-18(19)23(25)26/h4-7,12-13,16H,8-11H2,1-3H3
InChIKeyNTERIQHMQCNZHE-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.23
Rot. Bonds6

About (4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

(4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55340843) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55340843
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name(4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O7S/c1-14-4-7-20(15(2)12-14)31(27,28)22-10-8-16(9-11-22)21(24)30-19-6-5-17(29-3)13-18(19)23(25)26/h4-7,12-13,16H,8-11H2,1-3H3
InChIKeyNTERIQHMQCNZHE-UHFFFAOYSA-N
XLogP3.23
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.23
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-nitrophenyl) 3-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 55465740
1-(2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 39730617
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
N-(2,5-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26414520
(2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
CID 49318543
1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 2206544
methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 32674219
(4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55340942
N-(2-methoxyethyl)-1-(4-methoxy-2-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003254
(3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide
CID 51957405
(4-methoxy-2-nitrophenyl) 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55542601
methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 26527975

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 55340843) is (4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is COc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is NTERIQHMQCNZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-14-4-7-20(15(2)12-14)31(27,28)22-10-8-16(9-11-22)21(24)30-19-6-5-17(29-3)13-18(19)23(25)26/h4-7,12-13,16H,8-11H2,1-3H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
(4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55340843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).