dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate

C26H28INO6S — CID 71661739

IUPACdimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate
SMILESCCCCC1=C(I)C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C26H28INO6S/c1-5-6-12-20-21(25(29)33-3)24(26(30)34-4)28(23(22(20)27)18-10-8-7-9-11-18)35(31,32)19-15-13-17(2)14-16-19/h7-11,13-16,23H,5-6,12H2,1-4H3
InChIKeyLYQLJTOPEMDPLW-UHFFFAOYSA-N
MW609.48 g/mol
LogP5.22
Rot. Bonds8

About dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate

dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate (PubChem CID 71661739) has the molecular formula C26H28INO6S and a molecular weight of 609.48 g/mol. Its IUPAC name is dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate
PubChem CID71661739
Molecular FormulaC26H28INO6S
Molecular Weight609.48 g/mol
Exact Mass609.07
IUPAC Namedimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate
SMILESCCCCC1=C(I)C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C26H28INO6S/c1-5-6-12-20-21(25(29)33-3)24(26(30)34-4)28(23(22(20)27)18-10-8-7-9-11-18)35(31,32)19-15-13-17(2)14-16-19/h7-11,13-16,23H,5-6,12H2,1-4H3
InChIKeyLYQLJTOPEMDPLW-UHFFFAOYSA-N
XLogP5.22
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate
CID 42644994
methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
CID 10693187
methyl (2R,6S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-2-phenyl-6-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 139038743
dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
CID 102203706
methyl 5-butyl-11-methyl-12-(4-methylphenyl)sulfonylindolo[2,3-a]carbazole-6-carboxylate
CID 11813524
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 58361055
methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate
CID 132552350
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate
CID 10860730
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate?
The IUPAC name of dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate (CID 71661739) is dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate is CCCCC1=C(I)C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate?
The InChIKey is LYQLJTOPEMDPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28INO6S/c1-5-6-12-20-21(25(29)33-3)24(26(30)34-4)28(23(22(20)27)18-10-8-7-9-11-18)35(31,32)19-15-13-17(2)14-16-19/h7-11,13-16,23H,5-6,12H2,1-4H3.
What are the key properties of dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate?
dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate has a molecular weight of 609.48 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate is sourced from PubChem (CID 71661739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).