methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate

C21H20N2O6S — CID 21442893

IUPACmethyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ccccc2)=C(S(C)(=O)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O6S/c1-13-17(21(24)29-2)18(15-11-7-8-12-16(15)23(25)26)20(30(3,27)28)19(22-13)14-9-5-4-6-10-14/h4-12,18,22H,1-3H3
InChIKeyXWMFLRMEWZHZSP-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.14
Rot. Bonds5

About methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate

methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 21442893) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID21442893
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Namemethyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ccccc2)=C(S(C)(=O)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O6S/c1-13-17(21(24)29-2)18(15-11-7-8-12-16(15)23(25)26)20(30(3,27)28)19(22-13)14-9-5-4-6-10-14/h4-12,18,22H,1-3H3
InChIKeyXWMFLRMEWZHZSP-UHFFFAOYSA-N
XLogP3.14
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
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

methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70610503
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14129938
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 173365526
3-O-methyl 5-O-(3-phenylprop-2-enyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70427595
CID 70587831
CID 70587831
2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide
CID 70514154
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
5-O-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70059200

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate (CID 21442893) is methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(c2ccccc2)=C(S(C)(=O)=O)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is XWMFLRMEWZHZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-13-17(21(24)29-2)18(15-11-7-8-12-16(15)23(25)26)20(30(3,27)28)19(22-13)14-9-5-4-6-10-14/h4-12,18,22H,1-3H3.
What are the key properties of methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate?
methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 21442893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).