[3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid

C39H45IN6O10S2 — CID 135149638

About [3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid

[3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid (PubChem CID 135149638) has the molecular formula C39H45IN6O10S2 and a molecular weight of 948.86 g/mol. Its IUPAC name is [3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid
• PubChem CID: 135149638
• Molecular Formula: C39H45IN6O10S2
• Molecular Weight: 948.86 g/mol
• Exact Mass: 948.17
• IUPAC Name: [3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CC(O)CN(C(=O)O)C(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C39H45IN6O10S2/c1-39(2,3)45(38(48)49)24-29(47)25-57(50,51)34-20-19-33(40)35(37-41-43-46(42-37)23-28-11-17-32(56-6)18-12-28)36(34)58(52,53)44(21-26-7-13-30(54-4)14-8-26)22-27-9-15-31(55-5)16-10-27/h7-20,29,47H,21-25H2,1-6H3,(H,48,49)
• InChIKey: OKKPEBMNZVEDOS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 203.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.86
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid?

The IUPAC name of [3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid (CID 135149638) is [3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid.

What is the SMILES notation for [3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid?

The canonical SMILES for [3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CC(O)CN(C(=O)O)C(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of [3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid?

The InChIKey is OKKPEBMNZVEDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45IN6O10S2/c1-39(2,3)45(38(48)49)24-29(47)25-57(50,51)34-20-19-33(40)35(37-41-43-46(42-37)23-28-11-17-32(56-6)18-12-28)36(34)58(52,53)44(21-26-7-13-30(54-4)14-8-26)22-27-9-15-31(55-5)16-10-27/h7-20,29,47H,21-25H2,1-6H3,(H,48,49).

What are the key properties of [3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid?

[3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid has a molecular weight of 948.86 g/mol, XLogP of 5.32, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 135149638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).