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

C25H32ClN3O6S — CID 132735574

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

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]propanamide (PubChem CID 132735574) has the molecular formula C25H32ClN3O6S and a molecular weight of 538.07 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]propanamide
• PubChem CID: 132735574
• Molecular Formula: C25H32ClN3O6S
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.17
• IUPAC Name: N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]propanamide
• SMILES: CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C25H32ClN3O6S/c1-17(24(31)27-25(2,3)4)28(15-18-6-8-19(26)9-7-18)23(30)16-29(36(5,32)33)20-10-11-21-22(14-20)35-13-12-34-21/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,27,31)
• InChIKey: HBBIWBYBGUTRHQ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• 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 N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]propanamide?

The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]propanamide (CID 132735574) is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]propanamide.

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

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

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

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

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

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]propanamide has a molecular weight of 538.07 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]propanamide is sourced from PubChem (CID 132735574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).