(2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide

C34H40FN3O6S — CID 100605505

About (2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide

(2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 100605505) has the molecular formula C34H40FN3O6S and a molecular weight of 637.77 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide
• PubChem CID: 100605505
• Molecular Formula: C34H40FN3O6S
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.26
• IUPAC Name: (2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C34H40FN3O6S/c1-2-30(34(40)36-27-11-7-4-8-12-27)37(20-19-25-9-5-3-6-10-25)33(39)24-38(28-15-13-26(35)14-16-28)45(41,42)29-17-18-31-32(23-29)44-22-21-43-31/h3,5-6,9-10,13-18,23,27,30H,2,4,7-8,11-12,19-22,24H2,1H3,(H,36,40)/t30-/m0/s1
• InChIKey: OJDDIZREIDMNHJ-PMERELPUSA-N
• XLogP: 5.09
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide (CID 100605505) is (2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide?

The InChIKey is OJDDIZREIDMNHJ-PMERELPUSA-N. The full InChI is InChI=1S/C34H40FN3O6S/c1-2-30(34(40)36-27-11-7-4-8-12-27)37(20-19-25-9-5-3-6-10-25)33(39)24-38(28-15-13-26(35)14-16-28)45(41,42)29-17-18-31-32(23-29)44-22-21-43-31/h3,5-6,9-10,13-18,23,27,30H,2,4,7-8,11-12,19-22,24H2,1H3,(H,36,40)/t30-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide?

(2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 637.77 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 100605505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).