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

C24H29Cl2N3O6S — CID 132689590

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

N-[(2,6-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132689590) has the molecular formula C24H29Cl2N3O6S and a molecular weight of 558.48 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2,6-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 132689590
• Molecular Formula: C24H29Cl2N3O6S
• Molecular Weight: 558.48 g/mol
• Exact Mass: 557.12
• IUPAC Name: N-[(2,6-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C24H29Cl2N3O6S/c1-16(24(31)27-2)28(15-18-19(25)6-4-7-20(18)26)23(30)8-5-11-29(36(3,32)33)17-9-10-21-22(14-17)35-13-12-34-21/h4,6-7,9-10,14,16H,5,8,11-13,15H2,1-3H3,(H,27,31)
• InChIKey: FETHFQLBDVTLPB-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 132689590) is N-[(2,6-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.

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

The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is FETHFQLBDVTLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O6S/c1-16(24(31)27-2)28(15-18-19(25)6-4-7-20(18)26)23(30)8-5-11-29(36(3,32)33)17-9-10-21-22(14-17)35-13-12-34-21/h4,6-7,9-10,14,16H,5,8,11-13,15H2,1-3H3,(H,27,31).

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

N-[(2,6-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 558.48 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132689590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).