(2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide

C24H30ClN3O6S — CID 100673656

About (2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100673656) has the molecular formula C24H30ClN3O6S and a molecular weight of 524.04 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100673656
• Molecular Formula: C24H30ClN3O6S
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.15
• IUPAC Name: (2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C24H30ClN3O6S/c1-16(2)26-24(30)17(3)27(14-18-7-5-6-8-20(18)25)23(29)15-28(35(4,31)32)19-9-10-21-22(13-19)34-12-11-33-21/h5-10,13,16-17H,11-12,14-15H2,1-4H3,(H,26,30)/t17-/m1/s1
• InChIKey: BUVSJYSBRBDCTL-QGZVFWFLSA-N
• XLogP: 2.82
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide (CID 100673656) is (2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is BUVSJYSBRBDCTL-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30ClN3O6S/c1-16(2)26-24(30)17(3)27(14-18-7-5-6-8-20(18)25)23(29)15-28(35(4,31)32)19-9-10-21-22(13-19)34-12-11-33-21/h5-10,13,16-17H,11-12,14-15H2,1-4H3,(H,26,30)/t17-/m1/s1.

What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide?

(2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 524.04 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100673656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).