tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate

C39H46IN7O9S2 — CID 135311117

About tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate

tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate (PubChem CID 135311117) has the molecular formula C39H46IN7O9S2 and a molecular weight of 947.87 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate
• PubChem CID: 135311117
• Molecular Formula: C39H46IN7O9S2
• Molecular Weight: 947.87 g/mol
• Exact Mass: 947.18
• IUPAC Name: tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NCCCNC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C39H46IN7O9S2/c1-39(2,3)56-38(48)41-22-7-23-42-57(49,50)34-21-20-33(40)35(37-43-45-47(44-37)26-29-12-18-32(55-6)19-13-29)36(34)58(51,52)46(24-27-8-14-30(53-4)15-9-27)25-28-10-16-31(54-5)17-11-28/h8-21,42H,7,22-26H2,1-6H3,(H,41,48)
• InChIKey: PDHUQRWNKSOWPC-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 193.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.87
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate (CID 135311117) is tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NCCCNC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate?

The InChIKey is PDHUQRWNKSOWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46IN7O9S2/c1-39(2,3)56-38(48)41-22-7-23-42-57(49,50)34-21-20-33(40)35(37-43-45-47(44-37)26-29-12-18-32(55-6)19-13-29)36(34)58(51,52)46(24-27-8-14-30(53-4)15-9-27)25-28-10-16-31(54-5)17-11-28/h8-21,42H,7,22-26H2,1-6H3,(H,41,48).

What are the key properties of tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate?

tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate has a molecular weight of 947.87 g/mol, XLogP of 5.60, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate is sourced from PubChem (CID 135311117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).