methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol

C23H28N4O9S2 — CID 70674667

IUPACmethanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol
SMILESCS(=O)(=O)O.C[C@H]1CN=C(c2ccc(-c3cc(Oc4cnc(S(C)(=O)=O)cn4)cc(O[C@@H](C)CO)c3)[nH]2)O1
InChIInChI=1S/C22H24N4O6S.CH4O3S/c1-13-9-25-22(31-13)19-5-4-18(26-19)15-6-16(30-14(2)12-27)8-17(7-15)32-20-10-24-21(11-23-20)33(3,28)29;1-5(2,3)4/h4-8,10-11,13-14,26-27H,9,12H2,1-3H3;1H3,(H,2,3,4)/t13-,14-;/m0./s1
InChIKeyMYXYZMWMJCTYFW-IODNYQNNSA-N
MW568.63 g/mol
LogP2.10
Rot. Bonds8

About methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol

methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol (PubChem CID 70674667) has the molecular formula C23H28N4O9S2 and a molecular weight of 568.63 g/mol. Its IUPAC name is methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol.

Molecular Properties

Compound Namemethanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol
PubChem CID70674667
Molecular FormulaC23H28N4O9S2
Molecular Weight568.63 g/mol
Exact Mass568.13
IUPAC Namemethanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol
SMILESCS(=O)(=O)O.C[C@H]1CN=C(c2ccc(-c3cc(Oc4cnc(S(C)(=O)=O)cn4)cc(O[C@@H](C)CO)c3)[nH]2)O1
InChIInChI=1S/C22H24N4O6S.CH4O3S/c1-13-9-25-22(31-13)19-5-4-18(26-19)15-6-16(30-14(2)12-27)8-17(7-15)32-20-10-24-21(11-23-20)33(3,28)29;1-5(2,3)4/h4-8,10-11,13-14,26-27H,9,12H2,1-3H3;1H3,(H,2,3,4)/t13-,14-;/m0./s1
InChIKeyMYXYZMWMJCTYFW-IODNYQNNSA-N
XLogP2.10
TPSA190.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol?
The IUPAC name of methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol (CID 70674667) is methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol.
What is the SMILES notation for methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol?
The canonical SMILES for methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol is CS(=O)(=O)O.C[C@H]1CN=C(c2ccc(-c3cc(Oc4cnc(S(C)(=O)=O)cn4)cc(O[C@@H](C)CO)c3)[nH]2)O1.
What is the InChIKey of methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol?
The InChIKey is MYXYZMWMJCTYFW-IODNYQNNSA-N. The full InChI is InChI=1S/C22H24N4O6S.CH4O3S/c1-13-9-25-22(31-13)19-5-4-18(26-19)15-6-16(30-14(2)12-27)8-17(7-15)32-20-10-24-21(11-23-20)33(3,28)29;1-5(2,3)4/h4-8,10-11,13-14,26-27H,9,12H2,1-3H3;1H3,(H,2,3,4)/t13-,14-;/m0./s1.
What are the key properties of methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol?
methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol has a molecular weight of 568.63 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;(2S)-2-[3-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]-5-(5-methylsulfonylpyrazin-2-yl)oxyphenoxy]propan-1-ol is sourced from PubChem (CID 70674667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).