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

C21H26N4O4S2 — CID 159510129

IUPAC[(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol;sulfane
SMILESCc1cc(-c2cc(-c3cc(S(=O)(=O)N4CCC[C@H]4CO)ccc3C)cnc2N)on1.S
InChIInChI=1S/C21H24N4O4S.H2S/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);1H2/t16-;/m0./s1
InChIKeyMAMIOIJRWCUKTA-NTISSMGPSA-N
MW462.60 g/mol
LogP2.86
Rot. Bonds5

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

[(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol;sulfane (PubChem CID 159510129) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 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;sulfane.

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;sulfane
PubChem CID159510129
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name[(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol;sulfane
SMILESCc1cc(-c2cc(-c3cc(S(=O)(=O)N4CCC[C@H]4CO)ccc3C)cnc2N)on1.S
InChIInChI=1S/C21H24N4O4S.H2S/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);1H2/t16-;/m0./s1
InChIKeyMAMIOIJRWCUKTA-NTISSMGPSA-N
XLogP2.86
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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;sulfane?
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;sulfane (CID 159510129) is [(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol;sulfane.
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;sulfane?
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;sulfane is Cc1cc(-c2cc(-c3cc(S(=O)(=O)N4CCC[C@H]4CO)ccc3C)cnc2N)on1.S.
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;sulfane?
The InChIKey is MAMIOIJRWCUKTA-NTISSMGPSA-N. The full InChI is InChI=1S/C21H24N4O4S.H2S/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);1H2/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;sulfane?
[(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol;sulfane has a molecular weight of 462.60 g/mol, XLogP of 2.86, 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;sulfane is sourced from PubChem (CID 159510129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).