(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide

C25H31Cl2N3O6S — CID 100507932

About (2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide

(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide (PubChem CID 100507932) has the molecular formula C25H31Cl2N3O6S and a molecular weight of 572.51 g/mol. Its IUPAC name is (2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide
• PubChem CID: 100507932
• Molecular Formula: C25H31Cl2N3O6S
• Molecular Weight: 572.51 g/mol
• Exact Mass: 571.13
• IUPAC Name: (2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
• InChI: InChI=1S/C25H31Cl2N3O6S/c1-4-10-28-25(32)17(3)29(15-18-6-8-20(26)21(27)13-18)24(31)16-30(37(33,34)5-2)19-7-9-22-23(14-19)36-12-11-35-22/h6-9,13-14,17H,4-5,10-12,15-16H2,1-3H3,(H,28,32)/t17-/m1/s1
• InChIKey: IVIUYGBIAMSWGP-QGZVFWFLSA-N
• XLogP: 3.86
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide?

The IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide (CID 100507932) is (2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide.

What is the SMILES notation for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide?

The canonical SMILES for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC.

What is the InChIKey of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide?

The InChIKey is IVIUYGBIAMSWGP-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31Cl2N3O6S/c1-4-10-28-25(32)17(3)29(15-18-6-8-20(26)21(27)13-18)24(31)16-30(37(33,34)5-2)19-7-9-22-23(14-19)36-12-11-35-22/h6-9,13-14,17H,4-5,10-12,15-16H2,1-3H3,(H,28,32)/t17-/m1/s1.

What are the key properties of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide?

(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide has a molecular weight of 572.51 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100507932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).