(2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C25H33N3O6S — CID 100659523

About (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100659523) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100659523
• Molecular Formula: C25H33N3O6S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.21
• IUPAC Name: (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1
• InChI: InChI=1S/C25H33N3O6S/c1-17(2)26-25(30)19(4)27(15-20-8-6-7-18(3)13-20)24(29)16-28(35(5,31)32)21-9-10-22-23(14-21)34-12-11-33-22/h6-10,13-14,17,19H,11-12,15-16H2,1-5H3,(H,26,30)/t19-/m0/s1
• InChIKey: WXFLALQUUWDJFF-IBGZPJMESA-N
• XLogP: 2.47
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100659523) is (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1.

What is the InChIKey of (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is WXFLALQUUWDJFF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-17(2)26-25(30)19(4)27(15-20-8-6-7-18(3)13-20)24(29)16-28(35(5,31)32)21-9-10-22-23(14-21)34-12-11-33-22/h6-10,13-14,17,19H,11-12,15-16H2,1-5H3,(H,26,30)/t19-/m0/s1.

What are the key properties of (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

(2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 503.62 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100659523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).