2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C27H37N3O4S — CID 155992376

About 2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155992376) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155992376
• Molecular Formula: C27H37N3O4S
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.25
• IUPAC Name: 2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NS(=O)(=O)Cc3ccccc3)ccc21
• InChI: InChI=1S/C27H37N3O4S/c1-21(2)29-16-10-5-4-6-11-17-30(22(3)31)26-15-14-24(18-25(26)19-29)27(32)28-35(33,34)20-23-12-8-7-9-13-23/h7-9,12-15,18,21H,4-6,10-11,16-17,19-20H2,1-3H3,(H,28,32)
• InChIKey: DLPSDARNTYEPQR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155992376) is 2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NS(=O)(=O)Cc3ccccc3)ccc21.

What is the InChIKey of 2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is DLPSDARNTYEPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-21(2)29-16-10-5-4-6-11-17-30(22(3)31)26-15-14-24(18-25(26)19-29)27(32)28-35(33,34)20-23-12-8-7-9-13-23/h7-9,12-15,18,21H,4-6,10-11,16-17,19-20H2,1-3H3,(H,28,32).

What are the key properties of 2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 499.68 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-benzylsulfonyl-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155992376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).