N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide

C28H31N5O5S — CID 3426018

About N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide

N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide (PubChem CID 3426018) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide
• PubChem CID: 3426018
• Molecular Formula: C28H31N5O5S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)CC2CC3CN(C(=O)c3ccc(N(C)C)cc3)C2)cc1
• InChI: InChI=1S/C28H31N5O5S/c1-18(34)29-22-6-10-24(11-7-22)39(37,38)30-25-12-13-26-21-14-19(16-33(26)28(25)36)15-32(17-21)27(35)20-4-8-23(9-5-20)31(2)3/h4-13,19,21,30H,14-17H2,1-3H3,(H,29,34)
• InChIKey: WKWOPFDZOHTONT-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 120.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide (CID 3426018) is N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)CC2CC3CN(C(=O)c3ccc(N(C)C)cc3)C2)cc1.

What is the InChIKey of N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide?

The InChIKey is WKWOPFDZOHTONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-18(34)29-22-6-10-24(11-7-22)39(37,38)30-25-12-13-26-21-14-19(16-33(26)28(25)36)15-32(17-21)27(35)20-4-8-23(9-5-20)31(2)3/h4-13,19,21,30H,14-17H2,1-3H3,(H,29,34).

What are the key properties of N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide?

N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 549.65 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 3426018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).