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4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide

C16H20N4O5S — CID 129325917

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide
SMILESCCc1noc([C@]2(O)CCN(S(=O)(=O)c3ccc(C(=O)NC)cc3)C2)n1
InChIInChI=1S/C16H20N4O5S/c1-3-13-18-15(25-19-13)16(22)8-9-20(10-16)26(23,24)12-6-4-11(5-7-12)14(21)17-2/h4-7,22H,3,8-10H2,1-2H3,(H,17,21)/t16-/m0/s1
InChIKeyDUGFKKBILBMZHM-INIZCTEOSA-N
MW380.43 g/mol
LogP0.27
Rot. Bonds5

About 4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide

4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide (PubChem CID 129325917) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide
PubChem CID129325917
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide
SMILESCCc1noc([C@]2(O)CCN(S(=O)(=O)c3ccc(C(=O)NC)cc3)C2)n1
InChIInChI=1S/C16H20N4O5S/c1-3-13-18-15(25-19-13)16(22)8-9-20(10-16)26(23,24)12-6-4-11(5-7-12)14(21)17-2/h4-7,22H,3,8-10H2,1-2H3,(H,17,21)/t16-/m0/s1
InChIKeyDUGFKKBILBMZHM-INIZCTEOSA-N
XLogP0.27
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
The IUPAC name of 4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide (CID 129325917) is 4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for 4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
The canonical SMILES for 4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide is CCc1noc([C@]2(O)CCN(S(=O)(=O)c3ccc(C(=O)NC)cc3)C2)n1.
What is the InChIKey of 4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
The InChIKey is DUGFKKBILBMZHM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-3-13-18-15(25-19-13)16(22)8-9-20(10-16)26(23,24)12-6-4-11(5-7-12)14(21)17-2/h4-7,22H,3,8-10H2,1-2H3,(H,17,21)/t16-/m0/s1.
What are the key properties of 4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide has a molecular weight of 380.43 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 129325917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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