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

C25H32ClN3O6S — CID 100574839

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

(2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide (PubChem CID 100574839) has the molecular formula C25H32ClN3O6S and a molecular weight of 538.07 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
• PubChem CID: 100574839
• Molecular Formula: C25H32ClN3O6S
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.17
• IUPAC Name: (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C25H32ClN3O6S/c1-4-12-27-25(31)21(5-2)28(16-18-6-8-19(26)9-7-18)24(30)17-29(36(3,32)33)20-10-11-22-23(15-20)35-14-13-34-22/h6-11,15,21H,4-5,12-14,16-17H2,1-3H3,(H,27,31)/t21-/m0/s1
• InChIKey: MVZAJNXZHBKSGE-NRFANRHFSA-N
• XLogP: 3.21
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide (CID 100574839) is (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide.

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

The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is MVZAJNXZHBKSGE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32ClN3O6S/c1-4-12-27-25(31)21(5-2)28(16-18-6-8-19(26)9-7-18)24(30)17-29(36(3,32)33)20-10-11-22-23(15-20)35-14-13-34-22/h6-11,15,21H,4-5,12-14,16-17H2,1-3H3,(H,27,31)/t21-/m0/s1.

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

(2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide has a molecular weight of 538.07 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100574839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).