4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide

C30H27N3O5S — CID 58347359

About 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide

4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide (PubChem CID 58347359) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide
• PubChem CID: 58347359
• Molecular Formula: C30H27N3O5S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.17
• IUPAC Name: 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide
• SMILES: O=C(Cc1cccc(-c2ccc(S(=O)(=O)NCCc3ccccn3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C30H27N3O5S/c34-29(30(14-15-30)22-9-12-27-28(18-22)38-20-37-27)19-24-5-3-6-26(33-24)21-7-10-25(11-8-21)39(35,36)32-17-13-23-4-1-2-16-31-23/h1-12,16,18,32H,13-15,17,19-20H2
• InChIKey: JGMRUTZNSQYVCI-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide?

The IUPAC name of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide (CID 58347359) is 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide.

What is the SMILES notation for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide?

The canonical SMILES for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide is O=C(Cc1cccc(-c2ccc(S(=O)(=O)NCCc3ccccn3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide?

The InChIKey is JGMRUTZNSQYVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S/c34-29(30(14-15-30)22-9-12-27-28(18-22)38-20-37-27)19-24-5-3-6-26(33-24)21-7-10-25(11-8-21)39(35,36)32-17-13-23-4-1-2-16-31-23/h1-12,16,18,32H,13-15,17,19-20H2.

What are the key properties of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide?

4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide has a molecular weight of 541.63 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 58347359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).