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

C38H38Cl2FN3O6S — CID 100660697

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

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 100660697) has the molecular formula C38H38Cl2FN3O6S and a molecular weight of 754.71 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100660697
• Molecular Formula: C38H38Cl2FN3O6S
• Molecular Weight: 754.71 g/mol
• Exact Mass: 753.18
• IUPAC Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C38H38Cl2FN3O6S/c39-32-12-7-13-33(40)31(32)24-43(34(22-26-8-3-1-4-9-26)38(46)42-28-10-5-2-6-11-28)37(45)25-44(29-16-14-27(41)15-17-29)51(47,48)30-18-19-35-36(23-30)50-21-20-49-35/h1,3-4,7-9,12-19,23,28,34H,2,5-6,10-11,20-22,24-25H2,(H,42,46)/t34-/m0/s1
• InChIKey: LWGBPVGGDXRJOQ-UMSFTDKQSA-N
• XLogP: 7.19
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.71
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide (CID 100660697) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is LWGBPVGGDXRJOQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H38Cl2FN3O6S/c39-32-12-7-13-33(40)31(32)24-43(34(22-26-8-3-1-4-9-26)38(46)42-28-10-5-2-6-11-28)37(45)25-44(29-16-14-27(41)15-17-29)51(47,48)30-18-19-35-36(23-30)50-21-20-49-35/h1,3-4,7-9,12-19,23,28,34H,2,5-6,10-11,20-22,24-25H2,(H,42,46)/t34-/m0/s1.

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

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 754.71 g/mol, XLogP of 7.19, 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-[(2,6-dichlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100660697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).