(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C33H38ClN3O6S — CID 100604149

About (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100604149) has the molecular formula C33H38ClN3O6S and a molecular weight of 640.20 g/mol. Its IUPAC name is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100604149
• Molecular Formula: C33H38ClN3O6S
• Molecular Weight: 640.20 g/mol
• Exact Mass: 639.22
• IUPAC Name: (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H38ClN3O6S/c1-2-44(40,41)37(28-17-18-30-31(20-28)43-23-42-30)22-32(38)36(21-25-13-15-26(34)16-14-25)29(19-24-9-5-3-6-10-24)33(39)35-27-11-7-4-8-12-27/h3,5-6,9-10,13-18,20,27,29H,2,4,7-8,11-12,19,21-23H2,1H3,(H,35,39)/t29-/m0/s1
• InChIKey: VUASYJSRGBEXIG-LJAQVGFWSA-N
• XLogP: 5.31
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.20
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100604149) is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2.

What is the InChIKey of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is VUASYJSRGBEXIG-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38ClN3O6S/c1-2-44(40,41)37(28-17-18-30-31(20-28)43-23-42-30)22-32(38)36(21-25-13-15-26(34)16-14-25)29(19-24-9-5-3-6-10-24)33(39)35-27-11-7-4-8-12-27/h3,5-6,9-10,13-18,20,27,29H,2,4,7-8,11-12,19,21-23H2,1H3,(H,35,39)/t29-/m0/s1.

What are the key properties of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 640.20 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100604149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).