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

C24H29Cl2N3O6S — CID 132689588

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

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132689588) has the molecular formula C24H29Cl2N3O6S and a molecular weight of 558.48 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 132689588
• Molecular Formula: C24H29Cl2N3O6S
• Molecular Weight: 558.48 g/mol
• Exact Mass: 557.12
• IUPAC Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C24H29Cl2N3O6S/c1-4-27-24(31)16(2)28(14-17-7-9-19(25)20(26)12-17)23(30)6-5-11-29(36(3,32)33)18-8-10-21-22(13-18)35-15-34-21/h7-10,12-13,16H,4-6,11,14-15H2,1-3H3,(H,27,31)
• InChIKey: IRHSUCOMVOIILP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	3.82
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-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide (CID 132689588) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide.

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

The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)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-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

The InChIKey is IRHSUCOMVOIILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O6S/c1-4-27-24(31)16(2)28(14-17-7-9-19(25)20(26)12-17)23(30)6-5-11-29(36(3,32)33)18-8-10-21-22(13-18)35-15-34-21/h7-10,12-13,16H,4-6,11,14-15H2,1-3H3,(H,27,31).

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

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 558.48 g/mol, XLogP of 3.82, 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-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132689588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).