3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide

C22H26N4O5S — CID 118469990

IUPAC3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(-c2cc(-c3cc(S(=O)(=O)NCC4(O)CCOCC4)ccc3C)cnc2N)on1
InChIInChI=1S/C22H26N4O5S/c1-14-3-4-17(32(28,29)25-13-22(27)5-7-30-8-6-22)11-18(14)16-10-19(21(23)24-12-16)20-9-15(2)26-31-20/h3-4,9-12,25,27H,5-8,13H2,1-2H3,(H2,23,24)
InChIKeyGBPOCZURIQUBGV-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.42
Rot. Bonds6

About 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide

3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 118469990) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID118469990
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(-c2cc(-c3cc(S(=O)(=O)NCC4(O)CCOCC4)ccc3C)cnc2N)on1
InChIInChI=1S/C22H26N4O5S/c1-14-3-4-17(32(28,29)25-13-22(27)5-7-30-8-6-22)11-18(14)16-10-19(21(23)24-12-16)20-9-15(2)26-31-20/h3-4,9-12,25,27H,5-8,13H2,1-2H3,(H2,23,24)
InChIKeyGBPOCZURIQUBGV-UHFFFAOYSA-N
XLogP2.42
TPSA140.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

US10112926, Example 7
CID 118470204
3-[5-amino-6-(3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470793
2-Ethyl-5-(3-methyl-1,2-oxazol-5-YL)-N-(5-methylpyridin-2-YL)benzene-1-sulfonamide
CID 16025030
5-(3,4-dimethyl-5-isoxazolyl)-2-methyl-N~1~-(2-pyridyl)-1-benzenesulfonamide
CID 16025035
2-Methyl-5-(3-methyl-1,2-oxazol-5-YL)-N-(pyridin-2-YL)benzene-1-sulfonamide
CID 16025232
2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(4-methyl-2-pyridinyl)benzenesulfonamide
CID 20936370
5-(3-methyl-1,2-oxazol-5-yl)-N-(5-methyl-2-pyridinyl)-2-propan-2-ylbenzenesulfonamide
CID 20936464
1-[5-(3-Methyl-1,2-oxazol-5-YL)-2-(propan-2-YL)benzenesulfonyl]-4-(pyridin-2-YL)piperazine
CID 20936505
US10112926, Example 27
CID 118469814
US10112926, Example 65
CID 118469816
US10112926, Example 109
CID 118470062
US10112926, Example 37.14
CID 118470120

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide (CID 118469990) is 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide is Cc1cc(-c2cc(-c3cc(S(=O)(=O)NCC4(O)CCOCC4)ccc3C)cnc2N)on1.
What is the InChIKey of 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is GBPOCZURIQUBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-14-3-4-17(32(28,29)25-13-22(27)5-7-30-8-6-22)11-18(14)16-10-19(21(23)24-12-16)20-9-15(2)26-31-20/h3-4,9-12,25,27H,5-8,13H2,1-2H3,(H2,23,24).
What are the key properties of 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide?
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 458.54 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 118469990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).