4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide

C33H40ClN3O6S2 — CID 20742613

About 4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide

4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide (PubChem CID 20742613) has the molecular formula C33H40ClN3O6S2 and a molecular weight of 674.29 g/mol. Its IUPAC name is 4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide
• PubChem CID: 20742613
• Molecular Formula: C33H40ClN3O6S2
• Molecular Weight: 674.29 g/mol
• Exact Mass: 673.20
• IUPAC Name: 4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide
• SMILES: CCC(C)CSc1ccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccc(C(=O)NC(C)CC)cc3)cc2Cl)cc1
• InChI: InChI=1S/C33H40ClN3O6S2/c1-6-20(4)19-44-24-13-15-25(16-14-24)45(42,43)30(8-3)33(41)36-27-18-29(38)28(17-26(27)34)37-32(40)23-11-9-22(10-12-23)31(39)35-21(5)7-2/h9-18,20-21,30,38H,6-8,19H2,1-5H3,(H,35,39)(H,36,41)(H,37,40)
• InChIKey: PQYIBAQWKXAKRI-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.29
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide (CID 20742613) is 4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide is CCC(C)CSc1ccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccc(C(=O)NC(C)CC)cc3)cc2Cl)cc1.

What is the InChIKey of 4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide?

The InChIKey is PQYIBAQWKXAKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O6S2/c1-6-20(4)19-44-24-13-15-25(16-14-24)45(42,43)30(8-3)33(41)36-27-18-29(38)28(17-26(27)34)37-32(40)23-11-9-22(10-12-23)31(39)35-21(5)7-2/h9-18,20-21,30,38H,6-8,19H2,1-5H3,(H,35,39)(H,36,41)(H,37,40).

What are the key properties of 4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide?

4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 674.29 g/mol, XLogP of 7.16, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 20742613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).