4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide

C28H29N3O5S — CID 10186288

IUPAC4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(C)(C)C)cccc23)cc1
InChIInChI=1S/C28H29N3O5S/c1-28(2,3)24-12-8-11-22-25(24)29-17-23(27(32)30-33)26(22)31(18-19-9-6-5-7-10-19)37(34,35)21-15-13-20(36-4)14-16-21/h5-17,33H,18H2,1-4H3,(H,30,32)
InChIKeyNYEXRVCCRODWLT-UHFFFAOYSA-N
MW519.62 g/mol
LogP5.06
Rot. Bonds7

About 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide

4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide (PubChem CID 10186288) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide
PubChem CID10186288
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Name4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(C)(C)C)cccc23)cc1
InChIInChI=1S/C28H29N3O5S/c1-28(2,3)24-12-8-11-22-25(24)29-17-23(27(32)30-33)26(22)31(18-19-9-6-5-7-10-19)37(34,35)21-15-13-20(36-4)14-16-21/h5-17,33H,18H2,1-4H3,(H,30,32)
InChIKeyNYEXRVCCRODWLT-UHFFFAOYSA-N
XLogP5.06
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.06
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]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide?
The IUPAC name of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide (CID 10186288) is 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide.
What is the SMILES notation for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide?
The canonical SMILES for 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(C)(C)C)cccc23)cc1.
What is the InChIKey of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide?
The InChIKey is NYEXRVCCRODWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-28(2,3)24-12-8-11-22-25(24)29-17-23(27(32)30-33)26(22)31(18-19-9-6-5-7-10-19)37(34,35)21-15-13-20(36-4)14-16-21/h5-17,33H,18H2,1-4H3,(H,30,32).
What are the key properties of 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide?
4-[benzyl-(4-methoxyphenyl)sulfonylamino]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 5.06, 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]-8-tert-butyl-N-hydroxyquinoline-3-carboxamide is sourced from PubChem (CID 10186288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).