4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide

C24H30BrN3O6S — CID 132629907

About 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132629907) has the molecular formula C24H30BrN3O6S and a molecular weight of 568.49 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 132629907
• Molecular Formula: C24H30BrN3O6S
• Molecular Weight: 568.49 g/mol
• Exact Mass: 567.10
• IUPAC Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C24H30BrN3O6S/c1-4-26-24(30)17(2)27(15-18-7-5-8-19(25)13-18)23(29)9-6-12-28(35(3,31)32)20-10-11-21-22(14-20)34-16-33-21/h5,7-8,10-11,13-14,17H,4,6,9,12,15-16H2,1-3H3,(H,26,30)
• InChIKey: UIHNPWMYDAQJFR-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.49
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide (CID 132629907) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide is CCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.

What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

The InChIKey is UIHNPWMYDAQJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O6S/c1-4-26-24(30)17(2)27(15-18-7-5-8-19(25)13-18)23(29)9-6-12-28(35(3,31)32)20-10-11-21-22(14-20)34-16-33-21/h5,7-8,10-11,13-14,17H,4,6,9,12,15-16H2,1-3H3,(H,26,30).

What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 568.49 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132629907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).