(2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

C30H34FN3O7S — CID 100713563

About (2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100713563) has the molecular formula C30H34FN3O7S and a molecular weight of 599.68 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100713563
• Molecular Formula: C30H34FN3O7S
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.21
• IUPAC Name: (2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NC(C)C)c1
• InChI: InChI=1S/C30H34FN3O7S/c1-20(2)32-30(36)21(3)33(18-22-6-5-7-25(16-22)39-4)29(35)19-34(24-10-8-23(31)9-11-24)42(37,38)26-12-13-27-28(17-26)41-15-14-40-27/h5-13,16-17,20-21H,14-15,18-19H2,1-4H3,(H,32,36)/t21-/m0/s1
• InChIKey: RJLVMAOUBBTPTQ-NRFANRHFSA-N
• XLogP: 3.74
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100713563) is (2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NC(C)C)c1.

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

The InChIKey is RJLVMAOUBBTPTQ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H34FN3O7S/c1-20(2)32-30(36)21(3)33(18-22-6-5-7-25(16-22)39-4)29(35)19-34(24-10-8-23(31)9-11-24)42(37,38)26-12-13-27-28(17-26)41-15-14-40-27/h5-13,16-17,20-21H,14-15,18-19H2,1-4H3,(H,32,36)/t21-/m0/s1.

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

(2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 599.68 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100713563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).