3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

C40H39N11O5S — CID 122687988

About 3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (PubChem CID 122687988) has the molecular formula C40H39N11O5S and a molecular weight of 785.89 g/mol. Its IUPAC name is 3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
• PubChem CID: 122687988
• Molecular Formula: C40H39N11O5S
• Molecular Weight: 785.89 g/mol
• Exact Mass: 785.29
• IUPAC Name: 3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(-c3ccc(C(CN=[N+]=[N-])CN=[N+]=[N-])cc3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C40H39N11O5S/c1-54-34-17-7-28(8-18-34)25-50(26-29-9-19-35(55-2)20-10-29)57(52,53)38-6-4-5-37(32-15-13-31(14-16-32)33(23-43-47-41)24-44-48-42)39(38)40-45-49-51(46-40)27-30-11-21-36(56-3)22-12-30/h4-22,33H,23-27H2,1-3H3
• InChIKey: QHIYMXYELKKEJO-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 206.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.89
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

The IUPAC name of 3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (CID 122687988) is 3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

What is the SMILES notation for 3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

The canonical SMILES for 3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc(-c3ccc(C(CN=[N+]=[N-])CN=[N+]=[N-])cc3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

The InChIKey is QHIYMXYELKKEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N11O5S/c1-54-34-17-7-28(8-18-34)25-50(26-29-9-19-35(55-2)20-10-29)57(52,53)38-6-4-5-37(32-15-13-31(14-16-32)33(23-43-47-41)24-44-48-42)39(38)40-45-49-51(46-40)27-30-11-21-36(56-3)22-12-30/h4-22,33H,23-27H2,1-3H3.

What are the key properties of 3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide has a molecular weight of 785.89 g/mol, XLogP of 8.18, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,3-diazidopropan-2-yl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 122687988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).