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

C28H31NO6S — CID 159324949

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

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen (PubChem CID 159324949) has the molecular formula C28H31NO6S and a molecular weight of 509.62 g/mol. Its IUPAC name is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen
• PubChem CID: 159324949
• Molecular Formula: C28H31NO6S
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.19
• IUPAC Name: 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NC[C@@H](C)O)cc1.[H][H]
• InChI: InChI=1S/C28H29NO6S.H2/c1-18-3-4-20(13-24(18)21-5-8-23(9-6-21)36(32,33)29-16-19(2)30)14-27(31)28(11-12-28)22-7-10-25-26(15-22)35-17-34-25;/h3-10,13,15,19,29-30H,11-12,14,16-17H2,1-2H3;1H/t19-;/m1./s1
• InChIKey: LEFWYTKHJAUJAJ-FSRHSHDFSA-N
• XLogP: 4.14
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
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-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen (CID 159324949) is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen.

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

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

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

The InChIKey is LEFWYTKHJAUJAJ-FSRHSHDFSA-N. The full InChI is InChI=1S/C28H29NO6S.H2/c1-18-3-4-20(13-24(18)21-5-8-23(9-6-21)36(32,33)29-16-19(2)30)14-27(31)28(11-12-28)22-7-10-25-26(15-22)35-17-34-25;/h3-10,13,15,19,29-30H,11-12,14,16-17H2,1-2H3;1H/t19-;/m1./s1.

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

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen has a molecular weight of 509.62 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 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-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159324949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).