5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide

C32H41N7O5S — CID 166614713

About 5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide

5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide (PubChem CID 166614713) has the molecular formula C32H41N7O5S and a molecular weight of 635.79 g/mol. Its IUPAC name is 5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide
• PubChem CID: 166614713
• Molecular Formula: C32H41N7O5S
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.29
• IUPAC Name: 5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide
• SMILES: Cc1nc2n(n1)CCN(C(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
• InChI: InChI=1S/C32H41N7O5S/c1-21-18-25(20-28(22(21)2)45(33,43)44)32(42)37-14-9-13-29(40)38-15-8-7-12-27(38)31(41)35-26(19-24-10-5-4-6-11-24)30-34-23(3)36-39(30)17-16-37/h4-6,10-11,18,20,26-27H,7-9,12-17,19H2,1-3H3,(H,35,41)(H2,33,43,44)/t26-,27+/m1/s1
• InChIKey: DPZGKOMUMVCIMB-SXOMAYOGSA-N
• XLogP: 2.57
• TPSA: 160.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide?

The IUPAC name of 5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide (CID 166614713) is 5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide.

What is the SMILES notation for 5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide?

The canonical SMILES for 5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide is Cc1nc2n(n1)CCN(C(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1.

What is the InChIKey of 5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide?

The InChIKey is DPZGKOMUMVCIMB-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H41N7O5S/c1-21-18-25(20-28(22(21)2)45(33,43)44)32(42)37-14-9-13-29(40)38-15-8-7-12-27(38)31(41)35-26(19-24-10-5-4-6-11-24)30-34-23(3)36-39(30)17-16-37/h4-6,10-11,18,20,26-27H,7-9,12-17,19H2,1-3H3,(H,35,41)(H2,33,43,44)/t26-,27+/m1/s1.

What are the key properties of 5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide?

5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide has a molecular weight of 635.79 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,4R)-4-benzyl-7-methyl-2,16-dioxo-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-12-carbonyl]-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 166614713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).