tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate

C45H49FN8O9S2 — CID 135150326

About tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate

tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate (PubChem CID 135150326) has the molecular formula C45H49FN8O9S2 and a molecular weight of 929.07 g/mol. Its IUPAC name is tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate
• PubChem CID: 135150326
• Molecular Formula: C45H49FN8O9S2
• Molecular Weight: 929.07 g/mol
• Exact Mass: 928.30
• IUPAC Name: tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)ccc(-c3ccc(F)c(N)c3N)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C45H49FN8O9S2/c1-45(2,3)63-44(55)52-26-34(27-52)64(56,57)38-22-20-35(36-19-21-37(46)41(48)40(36)47)39(43-49-51-54(50-43)25-30-11-17-33(62-6)18-12-30)42(38)65(58,59)53(23-28-7-13-31(60-4)14-8-28)24-29-9-15-32(61-5)16-10-29/h7-22,34H,23-27,47-48H2,1-6H3
• InChIKey: SYEQTEVIXHBWDL-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 224.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.07
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate (CID 135150326) is tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)ccc(-c3ccc(F)c(N)c3N)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate?

The InChIKey is SYEQTEVIXHBWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49FN8O9S2/c1-45(2,3)63-44(55)52-26-34(27-52)64(56,57)38-22-20-35(36-19-21-37(46)41(48)40(36)47)39(43-49-51-54(50-43)25-30-11-17-33(62-6)18-12-30)42(38)65(58,59)53(23-28-7-13-31(60-4)14-8-28)24-29-9-15-32(61-5)16-10-29/h7-22,34H,23-27,47-48H2,1-6H3.

What are the key properties of tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate?

tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate has a molecular weight of 929.07 g/mol, XLogP of 6.17, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2,3-diamino-4-fluorophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 135150326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).