4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide

C24H20BrN3O5S — CID 10119730

IUPAC4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3cc(Br)ccc23)cc1
InChIInChI=1S/C24H20BrN3O5S/c1-33-18-8-10-19(11-9-18)34(31,32)28(15-16-5-3-2-4-6-16)23-20-12-7-17(25)13-22(20)26-14-21(23)24(29)27-30/h2-14,30H,15H2,1H3,(H,27,29)
InChIKeyDCWUWJBJOHDJGB-UHFFFAOYSA-N
MW542.41 g/mol
LogP4.52
Rot. Bonds7

About 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide

4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide (PubChem CID 10119730) has the molecular formula C24H20BrN3O5S and a molecular weight of 542.41 g/mol. Its IUPAC name is 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide
PubChem CID10119730
Molecular FormulaC24H20BrN3O5S
Molecular Weight542.41 g/mol
Exact Mass541.03
IUPAC Name4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3cc(Br)ccc23)cc1
InChIInChI=1S/C24H20BrN3O5S/c1-33-18-8-10-19(11-9-18)34(31,32)28(15-16-5-3-2-4-6-16)23-20-12-7-17(25)13-22(20)26-14-21(23)24(29)27-30/h2-14,30H,15H2,1H3,(H,27,29)
InChIKeyDCWUWJBJOHDJGB-UHFFFAOYSA-N
XLogP4.52
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.41
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide?
The IUPAC name of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide (CID 10119730) is 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide.
What is the SMILES notation for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide?
The canonical SMILES for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3cc(Br)ccc23)cc1.
What is the InChIKey of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide?
The InChIKey is DCWUWJBJOHDJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O5S/c1-33-18-8-10-19(11-9-18)34(31,32)28(15-16-5-3-2-4-6-16)23-20-12-7-17(25)13-22(20)26-14-21(23)24(29)27-30/h2-14,30H,15H2,1H3,(H,27,29).
What are the key properties of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide?
4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide has a molecular weight of 542.41 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-7-bromo-N-hydroxyquinoline-3-carboxamide is sourced from PubChem (CID 10119730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).