tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate

C40H47IN6O7S2 — CID 140880940

About tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate (PubChem CID 140880940) has the molecular formula C40H47IN6O7S2 and a molecular weight of 914.89 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate
• PubChem CID: 140880940
• Molecular Formula: C40H47IN6O7S2
• Molecular Weight: 914.89 g/mol
• Exact Mass: 914.20
• IUPAC Name: tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(SCC(C)(C)NC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C40H47IN6O7S2/c1-39(2,3)54-38(48)42-40(4,5)26-55-34-22-21-33(41)35(37-43-45-47(44-37)25-29-13-19-32(53-8)20-14-29)36(34)56(49,50)46(23-27-9-15-30(51-6)16-10-27)24-28-11-17-31(52-7)18-12-28/h9-22H,23-26H2,1-8H3,(H,42,48)
• InChIKey: QASRWCRGJLAVJZ-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.89
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate (CID 140880940) is tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(SCC(C)(C)NC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate?

The InChIKey is QASRWCRGJLAVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47IN6O7S2/c1-39(2,3)54-38(48)42-40(4,5)26-55-34-22-21-33(41)35(37-43-45-47(44-37)25-29-13-19-32(53-8)20-14-29)36(34)56(49,50)46(23-27-9-15-30(51-6)16-10-27)24-28-11-17-31(52-7)18-12-28/h9-22H,23-26H2,1-8H3,(H,42,48).

What are the key properties of tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate?

tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate has a molecular weight of 914.89 g/mol, XLogP of 7.81, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 140880940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).