2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C30H36N4O5S — CID 155992309

About 2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155992309) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155992309
• Molecular Formula: C30H36N4O5S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.24
• IUPAC Name: 2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: COc1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)CN(Cc2cccnc2)CCCCCCCN3C(C)=O)cc1
• InChI: InChI=1S/C30H36N4O5S/c1-23(35)34-18-7-5-3-4-6-17-33(21-24-9-8-16-31-20-24)22-26-19-25(10-15-29(26)34)30(36)32-40(37,38)28-13-11-27(39-2)12-14-28/h8-16,19-20H,3-7,17-18,21-22H2,1-2H3,(H,32,36)
• InChIKey: MSAGMNHGLSTBLH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155992309) is 2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is COc1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)CN(Cc2cccnc2)CCCCCCCN3C(C)=O)cc1.

What is the InChIKey of 2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is MSAGMNHGLSTBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-23(35)34-18-7-5-3-4-6-17-33(21-24-9-8-16-31-20-24)22-26-19-25(10-15-29(26)34)30(36)32-40(37,38)28-13-11-27(39-2)12-14-28/h8-16,19-20H,3-7,17-18,21-22H2,1-2H3,(H,32,36).

What are the key properties of 2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 564.71 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155992309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).