2-[(4-chlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]-N-propylbutanamide

C27H36ClN3O6S — CID 132690649

About 2-[(4-chlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]-N-propylbutanamide

2-[(4-chlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]-N-propylbutanamide (PubChem CID 132690649) has the molecular formula C27H36ClN3O6S and a molecular weight of 566.12 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]-N-propylbutanamide
• PubChem CID: 132690649
• Molecular Formula: C27H36ClN3O6S
• Molecular Weight: 566.12 g/mol
• Exact Mass: 565.20
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C27H36ClN3O6S/c1-4-14-29-27(33)23(5-2)30(19-20-8-10-21(28)11-9-20)26(32)7-6-15-31(38(3,34)35)22-12-13-24-25(18-22)37-17-16-36-24/h8-13,18,23H,4-7,14-17,19H2,1-3H3,(H,29,33)
• InChIKey: KNSGNDGOOWFUAF-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.12
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]-N-propylbutanamide (CID 132690649) is 2-[(4-chlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]-N-propylbutanamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is KNSGNDGOOWFUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O6S/c1-4-14-29-27(33)23(5-2)30(19-20-8-10-21(28)11-9-20)26(32)7-6-15-31(38(3,34)35)22-12-13-24-25(18-22)37-17-16-36-24/h8-13,18,23H,4-7,14-17,19H2,1-3H3,(H,29,33).

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

2-[(4-chlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]-N-propylbutanamide has a molecular weight of 566.12 g/mol, XLogP of 3.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132690649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).