4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide

C31H35NO5S — CID 123188762

About 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide (PubChem CID 123188762) has the molecular formula C31H35NO5S and a molecular weight of 533.69 g/mol. Its IUPAC name is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide
• PubChem CID: 123188762
• Molecular Formula: C31H35NO5S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.22
• IUPAC Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C31H35NO5S/c1-20(2)32(21(3)4)38(34,35)26-11-8-24(9-12-26)27-16-23(7-6-22(27)5)17-30(33)31(14-15-31)25-10-13-28-29(18-25)37-19-36-28/h6-13,16,18,20-21H,14-15,17,19H2,1-5H3
• InChIKey: DKQIUIOCFIURKT-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide?

The IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide (CID 123188762) is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1.

What is the InChIKey of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide?

The InChIKey is DKQIUIOCFIURKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5S/c1-20(2)32(21(3)4)38(34,35)26-11-8-24(9-12-26)27-16-23(7-6-22(27)5)17-30(33)31(14-15-31)25-10-13-28-29(18-25)37-19-36-28/h6-13,16,18,20-21H,14-15,17,19H2,1-5H3.

What are the key properties of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide?

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide has a molecular weight of 533.69 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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,N-di(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 123188762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).