N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C29H30N4O6S — CID 3486909

About N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 3486909) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 3486909
• Molecular Formula: C29H30N4O6S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.19
• IUPAC Name: N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: O=C(NC1CC1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
• InChI: InChI=1S/C29H30N4O6S/c34-28-3-1-2-24-20-12-18(16-33(24)28)15-32(17-20)25-8-4-19(29(35)30-21-5-6-21)13-23(25)31-40(36,37)22-7-9-26-27(14-22)39-11-10-38-26/h1-4,7-9,13-14,18,20-21,31H,5-6,10-12,15-17H2,(H,30,35)
• InChIKey: XMTZAUCZFOMKMC-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 3486909) is N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is O=C(NC1CC1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1.

What is the InChIKey of N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is XMTZAUCZFOMKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S/c34-28-3-1-2-24-20-12-18(16-33(24)28)15-32(17-20)25-8-4-19(29(35)30-21-5-6-21)13-23(25)31-40(36,37)22-7-9-26-27(14-22)39-11-10-38-26/h1-4,7-9,13-14,18,20-21,31H,5-6,10-12,15-17H2,(H,30,35).

What are the key properties of N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 562.65 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 3486909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).