3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

C23H26Cl2N8O4S — CID 155342734

About 3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide (PubChem CID 155342734) has the molecular formula C23H26Cl2N8O4S and a molecular weight of 581.49 g/mol. Its IUPAC name is 3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide
• PubChem CID: 155342734
• Molecular Formula: C23H26Cl2N8O4S
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.12
• IUPAC Name: 3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide
• SMILES: C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@@H](C)c1ncn(S(=O)(=O)N(C)C)n1)CC3
• InChI: InChI=1S/C23H26Cl2N8O4S/c1-13-9-19-16(11-31(13)22(34)15-5-6-17(24)18(25)10-15)20-23(35)30(7-8-32(20)27-19)14(2)21-26-12-33(28-21)38(36,37)29(3)4/h5-6,10,12-14H,7-9,11H2,1-4H3/t13-,14+/m1/s1
• InChIKey: OFTJBMXTCQXUBY-KGLIPLIRSA-N
• XLogP: 2.24
• TPSA: 126.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

The IUPAC name of 3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide (CID 155342734) is 3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide.

What is the SMILES notation for 3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

The canonical SMILES for 3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N([C@@H](C)c1ncn(S(=O)(=O)N(C)C)n1)CC3.

What is the InChIKey of 3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

The InChIKey is OFTJBMXTCQXUBY-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H26Cl2N8O4S/c1-13-9-19-16(11-31(13)22(34)15-5-6-17(24)18(25)10-15)20-23(35)30(7-8-32(20)27-19)14(2)21-26-12-33(28-21)38(36,37)29(3)4/h5-6,10,12-14H,7-9,11H2,1-4H3/t13-,14+/m1/s1.

What are the key properties of 3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide has a molecular weight of 581.49 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide is sourced from PubChem (CID 155342734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).