N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide

C23H13BrN2O5S2 — CID 3919619

IUPACN-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
SMILESO=C(c1cccnc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C23H13BrN2O5S2/c24-18-8-10-21(17-6-2-1-5-16(17)18)33(29,30)26(22(27)14-4-3-11-25-13-14)15-7-9-19-20(12-15)32-23(28)31-19/h1-13H
InChIKeyZGUYNSVVUQTKMO-UHFFFAOYSA-N
MW541.40 g/mol
LogP5.20
Rot. Bonds4

About N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide

N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide (PubChem CID 3919619) has the molecular formula C23H13BrN2O5S2 and a molecular weight of 541.40 g/mol. Its IUPAC name is N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
PubChem CID3919619
Molecular FormulaC23H13BrN2O5S2
Molecular Weight541.40 g/mol
Exact Mass539.94
IUPAC NameN-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
SMILESO=C(c1cccnc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C23H13BrN2O5S2/c24-18-8-10-21(17-6-2-1-5-16(17)18)33(29,30)26(22(27)14-4-3-11-25-13-14)15-7-9-19-20(12-15)32-23(28)31-19/h1-13H
InChIKeyZGUYNSVVUQTKMO-UHFFFAOYSA-N
XLogP5.20
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Related Compounds

N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
CID 5151513
N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide
CID 3875274
N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 18560654
N-(3-acetyl-2-methyl-1-methylsulfonylindol-5-yl)-N-methylsulfonylpyridine-3-carboxamide
CID 22333236
4-bromo-3-(dimethylsulfamoyl)-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 78770854
N-methyl-N-(4-sulfamoylphenyl)pyridine-3-carboxamide
CID 61129416
(2,5-dibromophenyl)-pyridin-3-ylmethanone
CID 112694374
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide
CID 992513
5-amino-2-bromo-N-methyl-N-pyridin-3-ylbenzenesulfonamide
CID 65206750
N-[(5-bromothiophen-2-yl)methyl]-N-methylpyridine-3-carboxamide
CID 78792336
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyridine-3-carboxamide
CID 110752821
N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide
CID 5045716

Frequently Asked Questions

What is the IUPAC name of N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide (CID 3919619) is N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide is O=C(c1cccnc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Br)c2ccccc12.
What is the InChIKey of N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide?
The InChIKey is ZGUYNSVVUQTKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrN2O5S2/c24-18-8-10-21(17-6-2-1-5-16(17)18)33(29,30)26(22(27)14-4-3-11-25-13-14)15-7-9-19-20(12-15)32-23(28)31-19/h1-13H.
What are the key properties of N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide?
N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide has a molecular weight of 541.40 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 3919619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).