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

C16H20N4O5S — CID 129325917

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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Related Compounds

(3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129325461
6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 129003119
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]pyrrolidin-3-ol
CID 129004412
(3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol
CID 129327001
1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129001576
2-[4-[(3R)-3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 129326315
(3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129327151
1-(4-cyclopentyloxyphenyl)sulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129004426
2-[4-[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 129326342
4-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-N-methylbenzamide
CID 60958439
5-[3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129004406
4-[2-(hydroxymethyl)morpholin-4-yl]sulfonyl-N-methylbenzamide
CID 81209377

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).