2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile

C17H18N4O4S — CID 129326342

IUPAC2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)N2CC[C@@](O)(c3nc(C4CC4)no3)C2)cc1
InChIInChI=1S/C17H18N4O4S/c18-9-7-12-1-5-14(6-2-12)26(23,24)21-10-8-17(22,11-21)16-19-15(20-25-16)13-3-4-13/h1-2,5-6,13,22H,3-4,7-8,10-11H2/t17-/m0/s1
InChIKeyJBPWWWHOPOPQTB-KRWDZBQOSA-N
MW374.42 g/mol
LogP1.30
Rot. Bonds5

About 2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile

2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile (PubChem CID 129326342) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
PubChem CID129326342
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
SMILESN#CCc1ccc(S(=O)(=O)N2CC[C@@](O)(c3nc(C4CC4)no3)C2)cc1
InChIInChI=1S/C17H18N4O4S/c18-9-7-12-1-5-14(6-2-12)26(23,24)21-10-8-17(22,11-21)16-19-15(20-25-16)13-3-4-13/h1-2,5-6,13,22H,3-4,7-8,10-11H2/t17-/m0/s1
InChIKeyJBPWWWHOPOPQTB-KRWDZBQOSA-N
XLogP1.30
TPSA120.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile (CID 129326342) is 2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile is N#CCc1ccc(S(=O)(=O)N2CC[C@@](O)(c3nc(C4CC4)no3)C2)cc1.
What is the InChIKey of 2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The InChIKey is JBPWWWHOPOPQTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N4O4S/c18-9-7-12-1-5-14(6-2-12)26(23,24)21-10-8-17(22,11-21)16-19-15(20-25-16)13-3-4-13/h1-2,5-6,13,22H,3-4,7-8,10-11H2/t17-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile has a molecular weight of 374.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile is sourced from PubChem (CID 129326342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).