2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C33H49N3O5S — CID 155992413

About 2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155992413) has the molecular formula C33H49N3O5S and a molecular weight of 599.84 g/mol. Its IUPAC name is 2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155992413
• Molecular Formula: C33H49N3O5S
• Molecular Weight: 599.84 g/mol
• Exact Mass: 599.34
• IUPAC Name: 2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: COc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccc2c(c1)CN(CCC(C)C)CCCCCCCN2C(C)=O
• InChI: InChI=1S/C33H49N3O5S/c1-24(2)17-20-35-18-11-9-8-10-12-19-36(25(3)37)29-15-13-26(21-27(29)23-35)32(38)34-42(39,40)31-22-28(33(4,5)6)14-16-30(31)41-7/h13-16,21-22,24H,8-12,17-20,23H2,1-7H3,(H,34,38)
• InChIKey: LMBREQWLFKHRIO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.84
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155992413) is 2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is COc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1ccc2c(c1)CN(CCC(C)C)CCCCCCCN2C(C)=O.

What is the InChIKey of 2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is LMBREQWLFKHRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O5S/c1-24(2)17-20-35-18-11-9-8-10-12-19-36(25(3)37)29-15-13-26(21-27(29)23-35)32(38)34-42(39,40)31-22-28(33(4,5)6)14-16-30(31)41-7/h13-16,21-22,24H,8-12,17-20,23H2,1-7H3,(H,34,38).

What are the key properties of 2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 599.84 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155992413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).