[(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol

C21H24N4O4S — CID 118469981

IUPAC[(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESCc1cc(-c2cc(-c3cc(S(=O)(=O)N4CCC[C@H]4CO)ccc3C)cnc2N)on1
InChIInChI=1S/C21H24N4O4S/c1-13-5-6-17(30(27,28)25-7-3-4-16(25)12-26)10-18(13)15-9-19(21(22)23-11-15)20-8-14(2)24-29-20/h5-6,8-11,16,26H,3-4,7,12H2,1-2H3,(H2,22,23)/t16-/m0/s1
InChIKeyPJPYMAJZJCYLKR-INIZCTEOSA-N
MW428.51 g/mol
LogP2.75
Rot. Bonds5

About [(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol

[(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol (PubChem CID 118469981) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is [(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol
PubChem CID118469981
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name[(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESCc1cc(-c2cc(-c3cc(S(=O)(=O)N4CCC[C@H]4CO)ccc3C)cnc2N)on1
InChIInChI=1S/C21H24N4O4S/c1-13-5-6-17(30(27,28)25-7-3-4-16(25)12-26)10-18(13)15-9-19(21(22)23-11-15)20-8-14(2)24-29-20/h5-6,8-11,16,26H,3-4,7,12H2,1-2H3,(H2,22,23)/t16-/m0/s1
InChIKeyPJPYMAJZJCYLKR-INIZCTEOSA-N
XLogP2.75
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol;sulfane
CID 159510129
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 118470041
5-[5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)pyridin-2-amine
CID 118470123
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 118470402
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N,4-dimethylbenzenesulfonamide
CID 139499925
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-(3-hydroxycyclopentyl)-4-methylbenzenesulfonamide
CID 118470154
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 118470166
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide;hydrochloride
CID 126512138
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride
CID 126512349
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 126512348
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol (CID 118469981) is [(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol is Cc1cc(-c2cc(-c3cc(S(=O)(=O)N4CCC[C@H]4CO)ccc3C)cnc2N)on1.
What is the InChIKey of [(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is PJPYMAJZJCYLKR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13-5-6-17(30(27,28)25-7-3-4-16(25)12-26)10-18(13)15-9-19(21(22)23-11-15)20-8-14(2)24-29-20/h5-6,8-11,16,26H,3-4,7,12H2,1-2H3,(H2,22,23)/t16-/m0/s1.
What are the key properties of [(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol?
[(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 428.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 118469981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).