5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C40H39ClN4O10S2 — CID 135238752

About 5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 135238752) has the molecular formula C40H39ClN4O10S2 and a molecular weight of 835.36 g/mol. Its IUPAC name is 5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 135238752
• Molecular Formula: C40H39ClN4O10S2
• Molecular Weight: 835.36 g/mol
• Exact Mass: 834.18
• IUPAC Name: 5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: Cc1cc(Oc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccc(O)c(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c3)cc2)cc(C)c1Cl
• InChI: InChI=1S/C40H39ClN4O10S2/c1-26-20-32(21-27(2)39(26)41)55-31-9-11-33(12-10-31)57(52,53)44(25-29-6-4-3-5-7-29)30-8-15-38(46)35(22-30)40(47)43-56(50,51)34-13-14-36(37(23-34)45(48)49)42-24-28-16-18-54-19-17-28/h3-15,20-23,28,42,46H,16-19,24-25H2,1-2H3,(H,43,47)
• InChIKey: HOKHQIRCCKCANV-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 194.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.36
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 135238752) is 5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is Cc1cc(Oc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccc(O)c(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c3)cc2)cc(C)c1Cl.

What is the InChIKey of 5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is HOKHQIRCCKCANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClN4O10S2/c1-26-20-32(21-27(2)39(26)41)55-31-9-11-33(12-10-31)57(52,53)44(25-29-6-4-3-5-7-29)30-8-15-38(46)35(22-30)40(47)43-56(50,51)34-13-14-36(37(23-34)45(48)49)42-24-28-16-18-54-19-17-28/h3-15,20-23,28,42,46H,16-19,24-25H2,1-2H3,(H,43,47).

What are the key properties of 5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 835.36 g/mol, XLogP of 7.72, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxy-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 135238752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).