3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide

C27H28N2O5S — CID 68618762

About 3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide

3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide (PubChem CID 68618762) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide
• PubChem CID: 68618762
• Molecular Formula: C27H28N2O5S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.17
• IUPAC Name: 3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1cccc(N(Cc2ccccc2)S(=O)(=O)C2=COC=C(C3=CC=CCC3)O2)c1
• InChI: InChI=1S/C27H28N2O5S/c1-20(2)28-27(30)23-14-9-15-24(16-23)29(17-21-10-5-3-6-11-21)35(31,32)26-19-33-18-25(34-26)22-12-7-4-8-13-22/h3-7,9-12,14-16,18-20H,8,13,17H2,1-2H3,(H,28,30)
• InChIKey: HAAOQWBBHGLHHD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide?

The IUPAC name of 3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide (CID 68618762) is 3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide?

The canonical SMILES for 3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(N(Cc2ccccc2)S(=O)(=O)C2=COC=C(C3=CC=CCC3)O2)c1.

What is the InChIKey of 3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide?

The InChIKey is HAAOQWBBHGLHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-20(2)28-27(30)23-14-9-15-24(16-23)29(17-21-10-5-3-6-11-21)35(31,32)26-19-33-18-25(34-26)22-12-7-4-8-13-22/h3-7,9-12,14-16,18-20H,8,13,17H2,1-2H3,(H,28,30).

What are the key properties of 3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide?

3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 492.60 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 68618762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).