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

C31H36ClN3O6S — CID 132638075

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

N-[(2-chlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 132638075) has the molecular formula C31H36ClN3O6S and a molecular weight of 614.16 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 132638075
• Molecular Formula: C31H36ClN3O6S
• Molecular Weight: 614.16 g/mol
• Exact Mass: 613.20
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C31H36ClN3O6S/c1-3-33-31(37)27(20-23-10-5-4-6-11-23)34(22-24-12-7-8-13-26(24)32)30(36)14-9-17-35(42(2,38)39)25-15-16-28-29(21-25)41-19-18-40-28/h4-8,10-13,15-16,21,27H,3,9,14,17-20,22H2,1-2H3,(H,33,37)
• InChIKey: FZSUZLOPIZWAQC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.16
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 132638075) is N-[(2-chlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is FZSUZLOPIZWAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O6S/c1-3-33-31(37)27(20-23-10-5-4-6-11-23)34(22-24-12-7-8-13-26(24)32)30(36)14-9-17-35(42(2,38)39)25-15-16-28-29(21-25)41-19-18-40-28/h4-8,10-13,15-16,21,27H,3,9,14,17-20,22H2,1-2H3,(H,33,37).

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

N-[(2-chlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 614.16 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 132638075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).