(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C33H39F2N3O6S — CID 100566194

About (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 100566194) has the molecular formula C33H39F2N3O6S and a molecular weight of 643.75 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
• PubChem CID: 100566194
• Molecular Formula: C33H39F2N3O6S
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.25
• IUPAC Name: (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C33H39F2N3O6S/c1-4-29(33(40)36-26-8-6-5-7-9-26)37(21-23-10-12-24(34)13-11-23)32(39)22-38(27-16-14-25(35)15-17-27)45(41,42)28-18-19-30(43-2)31(20-28)44-3/h10-20,26,29H,4-9,21-22H2,1-3H3,(H,36,40)/t29-/m0/s1
• InChIKey: QKZPSMYACFFZJT-LJAQVGFWSA-N
• XLogP: 5.43
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	5.43
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-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 100566194) is (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?

The InChIKey is QKZPSMYACFFZJT-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H39F2N3O6S/c1-4-29(33(40)36-26-8-6-5-7-9-26)37(21-23-10-12-24(34)13-11-23)32(39)22-38(27-16-14-25(35)15-17-27)45(41,42)28-18-19-30(43-2)31(20-28)44-3/h10-20,26,29H,4-9,21-22H2,1-3H3,(H,36,40)/t29-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?

(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 643.75 g/mol, XLogP of 5.43, 13 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-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100566194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).