N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide

C25H24N2O5S2 — CID 5151513

IUPACN-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
SMILESCc1cc(C(C)(C)C)cc(S(=O)(=O)N(C(=O)c2cccnc2)c2ccc3oc(=O)sc3c2)c1C
InChIInChI=1S/C25H24N2O5S2/c1-15-11-18(25(3,4)5)12-22(16(15)2)34(30,31)27(23(28)17-7-6-10-26-14-17)19-8-9-20-21(13-19)33-24(29)32-20/h6-14H,1-5H3
InChIKeyLGOHWTMAOCTAMR-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.20
Rot. Bonds4

About N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide

N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide (PubChem CID 5151513) has the molecular formula C25H24N2O5S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
PubChem CID5151513
Molecular FormulaC25H24N2O5S2
Molecular Weight496.61 g/mol
Exact Mass496.11
IUPAC NameN-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
SMILESCc1cc(C(C)(C)C)cc(S(=O)(=O)N(C(=O)c2cccnc2)c2ccc3oc(=O)sc3c2)c1C
InChIInChI=1S/C25H24N2O5S2/c1-15-11-18(25(3,4)5)12-22(16(15)2)34(30,31)27(23(28)17-7-6-10-26-14-17)19-8-9-20-21(13-19)33-24(29)32-20/h6-14H,1-5H3
InChIKeyLGOHWTMAOCTAMR-UHFFFAOYSA-N
XLogP5.20
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
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-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
CID 3919619
4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3469254
N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide
CID 3875274
N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
CID 7013998
N-(4-fluorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 1094874
N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide
CID 4521514
N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 18560654
2-(4-tert-butyl-2,6-dimethylphenyl)-1-pyridin-3-ylethanone
CID 60924746
N-(3-acetyl-2-methyl-1-methylsulfonylindol-5-yl)-N-methylsulfonylpyridine-3-carboxamide
CID 22333236
N-[2,2-dimethyl-3-[methyl(pyridine-3-carbonyl)amino]propyl]-N-methylpyridine-3-carboxamide
CID 166390474
4-chloro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
CID 23945504
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide
CID 992513

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide (CID 5151513) is N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide is Cc1cc(C(C)(C)C)cc(S(=O)(=O)N(C(=O)c2cccnc2)c2ccc3oc(=O)sc3c2)c1C.
What is the InChIKey of N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide?
The InChIKey is LGOHWTMAOCTAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S2/c1-15-11-18(25(3,4)5)12-22(16(15)2)34(30,31)27(23(28)17-7-6-10-26-14-17)19-8-9-20-21(13-19)33-24(29)32-20/h6-14H,1-5H3.
What are the key properties of N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide?
N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide has a molecular weight of 496.61 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-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 5151513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).