2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide

C23H30N2O6S — CID 100581063

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide (PubChem CID 100581063) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
• PubChem CID: 100581063
• Molecular Formula: C23H30N2O6S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.18
• IUPAC Name: 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
• SMILES: CC[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC)c1ccc(OC)c(C)c1
• InChI: InChI=1S/C23H30N2O6S/c1-5-19(17-7-9-20(29-4)16(3)13-17)24-23(26)15-25(32(27,28)6-2)18-8-10-21-22(14-18)31-12-11-30-21/h7-10,13-14,19H,5-6,11-12,15H2,1-4H3,(H,24,26)/t19-/m0/s1
• InChIKey: PIRTYTQUJJETOS-IBGZPJMESA-N
• XLogP: 3.20
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide?

The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide (CID 100581063) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide.

What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide?

The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide is CC[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC)c1ccc(OC)c(C)c1.

What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide?

The InChIKey is PIRTYTQUJJETOS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-5-19(17-7-9-20(29-4)16(3)13-17)24-23(26)15-25(32(27,28)6-2)18-8-10-21-22(14-18)31-12-11-30-21/h7-10,13-14,19H,5-6,11-12,15H2,1-4H3,(H,24,26)/t19-/m0/s1.

What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide?

2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide has a molecular weight of 462.57 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide is sourced from PubChem (CID 100581063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).