phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate

C24H26BrN3O5S — CID 138676851

IUPACphenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate
SMILESCOc1cc(Br)ccc1N(C(=O)N(C)C(C)(C)C)c1ccc(S(=O)(=O)Oc2ccccc2)cn1
InChIInChI=1S/C24H26BrN3O5S/c1-24(2,3)27(4)23(29)28(20-13-11-17(25)15-21(20)32-5)22-14-12-19(16-26-22)34(30,31)33-18-9-7-6-8-10-18/h6-16H,1-5H3
InChIKeySDYUOYSRQALENA-UHFFFAOYSA-N
MW548.46 g/mol
LogP5.61
Rot. Bonds6

About phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate

phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate (PubChem CID 138676851) has the molecular formula C24H26BrN3O5S and a molecular weight of 548.46 g/mol. Its IUPAC name is phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate.

Molecular Properties

Compound Namephenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate
PubChem CID138676851
Molecular FormulaC24H26BrN3O5S
Molecular Weight548.46 g/mol
Exact Mass547.08
IUPAC Namephenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate
SMILESCOc1cc(Br)ccc1N(C(=O)N(C)C(C)(C)C)c1ccc(S(=O)(=O)Oc2ccccc2)cn1
InChIInChI=1S/C24H26BrN3O5S/c1-24(2,3)27(4)23(29)28(20-13-11-17(25)15-21(20)32-5)22-14-12-19(16-26-22)34(30,31)33-18-9-7-6-8-10-18/h6-16H,1-5H3
InChIKeySDYUOYSRQALENA-UHFFFAOYSA-N
XLogP5.61
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate?
The IUPAC name of phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate (CID 138676851) is phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate.
What is the SMILES notation for phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate?
The canonical SMILES for phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate is COc1cc(Br)ccc1N(C(=O)N(C)C(C)(C)C)c1ccc(S(=O)(=O)Oc2ccccc2)cn1.
What is the InChIKey of phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate?
The InChIKey is SDYUOYSRQALENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O5S/c1-24(2,3)27(4)23(29)28(20-13-11-17(25)15-21(20)32-5)22-14-12-19(16-26-22)34(30,31)33-18-9-7-6-8-10-18/h6-16H,1-5H3.
What are the key properties of phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate?
phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate has a molecular weight of 548.46 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-(4-bromo-N-[tert-butyl(methyl)carbamoyl]-2-methoxyanilino)pyridine-3-sulfonate is sourced from PubChem (CID 138676851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).