N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C26H34BrN3O6S — CID 133194768

About N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133194768) has the molecular formula C26H34BrN3O6S and a molecular weight of 596.54 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133194768
• Molecular Formula: C26H34BrN3O6S
• Molecular Weight: 596.54 g/mol
• Exact Mass: 595.14
• IUPAC Name: N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C26H34BrN3O6S/c1-18(2)28-26(32)19(3)29(17-20-7-5-8-21(27)15-20)25(31)9-6-12-30(37(4,33)34)22-10-11-23-24(16-22)36-14-13-35-23/h5,7-8,10-11,15-16,18-19H,6,9,12-14,17H2,1-4H3,(H,28,32)
• InChIKey: KWRSWSRVHNVYKX-UHFFFAOYSA-N
• XLogP: 3.71
• 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	596.54
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133194768) is N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is KWRSWSRVHNVYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O6S/c1-18(2)28-26(32)19(3)29(17-20-7-5-8-21(27)15-20)25(31)9-6-12-30(37(4,33)34)22-10-11-23-24(16-22)36-14-13-35-23/h5,7-8,10-11,15-16,18-19H,6,9,12-14,17H2,1-4H3,(H,28,32).

What are the key properties of N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 596.54 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133194768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).