N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide

C30H26BrClN2O5S — CID 129138884

About N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide

N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide (PubChem CID 129138884) has the molecular formula C30H26BrClN2O5S and a molecular weight of 641.97 g/mol. Its IUPAC name is N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide.

Molecular Properties

• Compound Name: N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
• PubChem CID: 129138884
• Molecular Formula: C30H26BrClN2O5S
• Molecular Weight: 641.97 g/mol
• Exact Mass: 640.04
• IUPAC Name: N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
• SMILES: CN(Cc1ccccc1)S(=O)(=O)C1C(O)C2(O)c3ncc(Cl)cc3OC2(c2ccc(Br)cc2)C1c1ccccc1
• InChI: InChI=1S/C30H26BrClN2O5S/c1-34(18-19-8-4-2-5-9-19)40(37,38)26-25(20-10-6-3-7-11-20)30(21-12-14-22(31)15-13-21)29(36,28(26)35)27-24(39-30)16-23(32)17-33-27/h2-17,25-26,28,35-36H,18H2,1H3
• InChIKey: RJHVNMNXQHUDJQ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.97
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?

The IUPAC name of N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide (CID 129138884) is N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide.

What is the SMILES notation for N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?

The canonical SMILES for N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide is CN(Cc1ccccc1)S(=O)(=O)C1C(O)C2(O)c3ncc(Cl)cc3OC2(c2ccc(Br)cc2)C1c1ccccc1.

What is the InChIKey of N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?

The InChIKey is RJHVNMNXQHUDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrClN2O5S/c1-34(18-19-8-4-2-5-9-19)40(37,38)26-25(20-10-6-3-7-11-20)30(21-12-14-22(31)15-13-21)29(36,28(26)35)27-24(39-30)16-23(32)17-33-27/h2-17,25-26,28,35-36H,18H2,1H3.

What are the key properties of N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?

N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide has a molecular weight of 641.97 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide is sourced from PubChem (CID 129138884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).