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

C30H34BrN3O6S — CID 132642649

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

N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 132642649) has the molecular formula C30H34BrN3O6S and a molecular weight of 644.59 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 132642649
• Molecular Formula: C30H34BrN3O6S
• Molecular Weight: 644.59 g/mol
• Exact Mass: 643.14
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C30H34BrN3O6S/c1-32-30(36)26(19-22-7-4-3-5-8-22)33(21-23-10-12-24(31)13-11-23)29(35)9-6-16-34(41(2,37)38)25-14-15-27-28(20-25)40-18-17-39-27/h3-5,7-8,10-15,20,26H,6,9,16-19,21H2,1-2H3,(H,32,36)
• InChIKey: HKFUIPRUURWFER-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 132642649) is N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is HKFUIPRUURWFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O6S/c1-32-30(36)26(19-22-7-4-3-5-8-22)33(21-23-10-12-24(31)13-11-23)29(35)9-6-16-34(41(2,37)38)25-14-15-27-28(20-25)40-18-17-39-27/h3-5,7-8,10-15,20,26H,6,9,16-19,21H2,1-2H3,(H,32,36).

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

N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 644.59 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 132642649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).