(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide

C22H25Cl2N3O6S — CID 125066780

About (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide

(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 125066780) has the molecular formula C22H25Cl2N3O6S and a molecular weight of 530.43 g/mol. Its IUPAC name is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
• PubChem CID: 125066780
• Molecular Formula: C22H25Cl2N3O6S
• Molecular Weight: 530.43 g/mol
• Exact Mass: 529.08
• IUPAC Name: (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
• SMILES: CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25Cl2N3O6S/c1-4-34(30,31)27(16-6-8-19-20(10-16)33-13-32-19)12-21(28)26(14(2)22(29)25-3)11-15-5-7-17(23)18(24)9-15/h5-10,14H,4,11-13H2,1-3H3,(H,25,29)/t14-/m1/s1
• InChIKey: SVMUATWMZCIEBV-CQSZACIVSA-N
• XLogP: 3.04
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?

The IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide (CID 125066780) is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?

The canonical SMILES for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide is CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2.

What is the InChIKey of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?

The InChIKey is SVMUATWMZCIEBV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25Cl2N3O6S/c1-4-34(30,31)27(16-6-8-19-20(10-16)33-13-32-19)12-21(28)26(14(2)22(29)25-3)11-15-5-7-17(23)18(24)9-15/h5-10,14H,4,11-13H2,1-3H3,(H,25,29)/t14-/m1/s1.

What are the key properties of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?

(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 530.43 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 125066780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).