tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C42H45F3N6O7S — CID 118256923

About tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118256923) has the molecular formula C42H45F3N6O7S and a molecular weight of 834.92 g/mol. Its IUPAC name is tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 118256923
• Molecular Formula: C42H45F3N6O7S
• Molecular Weight: 834.92 g/mol
• Exact Mass: 834.30
• IUPAC Name: tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(C(F)(F)F)ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H45F3N6O7S/c1-41(2,3)58-40(52)49-23-21-31(22-24-49)35-19-20-36(42(43,44)45)38(37(35)39-46-47-48-51(39)27-30-11-17-34(57-6)18-12-30)59(53,54)50(25-28-7-13-32(55-4)14-8-28)26-29-9-15-33(56-5)16-10-29/h7-21H,22-27H2,1-6H3
• InChIKey: JRERZIYDSBDIOB-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 138.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.92
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118256923) is tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(C(F)(F)F)ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

What is the InChIKey of tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is JRERZIYDSBDIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N6O7S/c1-41(2,3)58-40(52)49-23-21-31(22-24-49)35-19-20-36(42(43,44)45)38(37(35)39-46-47-48-51(39)27-30-11-17-34(57-6)18-12-30)59(53,54)50(25-28-7-13-32(55-4)14-8-28)26-29-9-15-33(56-5)16-10-29/h7-21H,22-27H2,1-6H3.

What are the key properties of tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 834.92 g/mol, XLogP of 7.85, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118256923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).