4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen

C30H29NO6S — CID 161177481

About 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen (PubChem CID 161177481) has the molecular formula C30H29NO6S and a molecular weight of 531.63 g/mol. Its IUPAC name is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 161177481
• Molecular Formula: C30H29NO6S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.17
• IUPAC Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NCc2ccco2)cc1.[H][H]
• InChI: InChI=1S/C30H27NO6S.H2/c1-20-4-5-21(16-29(32)30(12-13-30)23-8-11-27-28(17-23)37-19-36-27)15-26(20)22-6-9-25(10-7-22)38(33,34)31-18-24-3-2-14-35-24;/h2-11,14-15,17,31H,12-13,16,18-19H2,1H3;1H
• InChIKey: URZUBECMFWBOQL-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen (CID 161177481) is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NCc2ccco2)cc1.[H][H].

What is the InChIKey of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen?

The InChIKey is URZUBECMFWBOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO6S.H2/c1-20-4-5-21(16-29(32)30(12-13-30)23-8-11-27-28(17-23)37-19-36-27)15-26(20)22-6-9-25(10-7-22)38(33,34)31-18-24-3-2-14-35-24;/h2-11,14-15,17,31H,12-13,16,18-19H2,1H3;1H.

What are the key properties of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen?

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen has a molecular weight of 531.63 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(furan-2-ylmethyl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 161177481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).