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

C24H30BrN3O6S — CID 100654348

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

N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100654348) has the molecular formula C24H30BrN3O6S and a molecular weight of 568.49 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 100654348
• Molecular Formula: C24H30BrN3O6S
• Molecular Weight: 568.49 g/mol
• Exact Mass: 567.10
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C24H30BrN3O6S/c1-17(24(30)26-2)27(16-18-6-8-19(25)9-7-18)23(29)5-4-12-28(35(3,31)32)20-10-11-21-22(15-20)34-14-13-33-21/h6-11,15,17H,4-5,12-14,16H2,1-3H3,(H,26,30)/t17-/m0/s1
• InChIKey: NTKBXLCGRMFNMU-KRWDZBQOSA-N
• XLogP: 2.93
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.49
LogP ≤ 5	2.93
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-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 100654348) is N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2S)-1-(methylamino)-1-oxopropan-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-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)[C@H](C)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-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?

The InChIKey is NTKBXLCGRMFNMU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30BrN3O6S/c1-17(24(30)26-2)27(16-18-6-8-19(25)9-7-18)23(29)5-4-12-28(35(3,31)32)20-10-11-21-22(15-20)34-14-13-33-21/h6-11,15,17H,4-5,12-14,16H2,1-3H3,(H,26,30)/t17-/m0/s1.

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

N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 568.49 g/mol, XLogP of 2.93, 10 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-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100654348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).