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

C15H17N3O6S — CID 70610503

IUPACmethyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)NC(C)=C(S(C)(=O)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O6S/c1-8-13(25(3,22)23)11(12(14(16)17-8)15(19)24-2)9-6-4-5-7-10(9)18(20)21/h4-7,11,17H,16H2,1-3H3
InChIKeyNERHFUTWYFUDBR-UHFFFAOYSA-N
MW367.38 g/mol
LogP0.90
Rot. Bonds4

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

methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 70610503) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID70610503
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Namemethyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)NC(C)=C(S(C)(=O)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O6S/c1-8-13(25(3,22)23)11(12(14(16)17-8)15(19)24-2)9-6-4-5-7-10(9)18(20)21/h4-7,11,17H,16H2,1-3H3
InChIKeyNERHFUTWYFUDBR-UHFFFAOYSA-N
XLogP0.90
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate
CID 21442893
2-(hydroxymethyl)-N,6-dimethyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxamide
CID 70514154
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
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 21442898
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
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
dimethyl (2R)-4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
CID 779837
methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate
CID 14833444

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 70610503) is methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(N)NC(C)=C(S(C)(=O)=O)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is NERHFUTWYFUDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6S/c1-8-13(25(3,22)23)11(12(14(16)17-8)15(19)24-2)9-6-4-5-7-10(9)18(20)21/h4-7,11,17H,16H2,1-3H3.
What are the key properties of methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70610503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).