dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H27F2N3O8S — CID 4606743

IUPACdimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)ccc1OC(F)F
InChIInChI=1S/C26H27F2N3O8S/c1-13-6-9-17(10-7-13)40(35,36)31-26(34)30-16-8-11-19(39-25(27)28)18(12-16)22-20(23(32)37-4)14(2)29-15(3)21(22)24(33)38-5/h6-12,22,25,29H,1-5H3,(H2,30,31,34)
InChIKeyQGKNRGKRFDQVMY-UHFFFAOYSA-N
MW579.58 g/mol
LogP3.69
Rot. Bonds8

About dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4606743) has the molecular formula C26H27F2N3O8S and a molecular weight of 579.58 g/mol. Its IUPAC name is dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4606743
Molecular FormulaC26H27F2N3O8S
Molecular Weight579.58 g/mol
Exact Mass579.15
IUPAC Namedimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)ccc1OC(F)F
InChIInChI=1S/C26H27F2N3O8S/c1-13-6-9-17(10-7-13)40(35,36)31-26(34)30-16-8-11-19(39-25(27)28)18(12-16)22-20(23(32)37-4)14(2)29-15(3)21(22)24(33)38-5/h6-12,22,25,29H,1-5H3,(H2,30,31,34)
InChIKeyQGKNRGKRFDQVMY-UHFFFAOYSA-N
XLogP3.69
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457003
dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1102785
1-(3-fluoro-4-methoxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 110774461
1-(4-methoxy-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 110774458
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 32629663
1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
CID 4667743
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
1-(4-methylphenyl)sulfonyl-3-(2-oxobenzimidazol-5-yl)urea
CID 78269792
1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
1-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 2375417
methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
CID 168860699
1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
CID 139757137

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 4606743) is dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)ccc1OC(F)F.
What is the InChIKey of dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QGKNRGKRFDQVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O8S/c1-13-6-9-17(10-7-13)40(35,36)31-26(34)30-16-8-11-19(39-25(27)28)18(12-16)22-20(23(32)37-4)14(2)29-15(3)21(22)24(33)38-5/h6-12,22,25,29H,1-5H3,(H2,30,31,34).
What are the key properties of dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 579.58 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4606743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).