(3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C21H22ClN3O4S — CID 26744006

IUPAC(3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-14-2-8-18(9-3-14)30(27,28)13-20-23-21(29-24-20)19-10-17(26)12-25(19)11-15-4-6-16(22)7-5-15/h2-9,17,19,26H,10-13H2,1H3/t17-,19+/m1/s1
InChIKeyXJTNSVOLUQHSPF-MJGOQNOKSA-N
MW447.94 g/mol
LogP3.31
Rot. Bonds6

About (3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 26744006) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is (3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID26744006
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name(3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-14-2-8-18(9-3-14)30(27,28)13-20-23-21(29-24-20)19-10-17(26)12-25(19)11-15-4-6-16(22)7-5-15/h2-9,17,19,26H,10-13H2,1H3/t17-,19+/m1/s1
InChIKeyXJTNSVOLUQHSPF-MJGOQNOKSA-N
XLogP3.31
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 26744006) is (3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of (3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is XJTNSVOLUQHSPF-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-14-2-8-18(9-3-14)30(27,28)13-20-23-21(29-24-20)19-10-17(26)12-25(19)11-15-4-6-16(22)7-5-15/h2-9,17,19,26H,10-13H2,1H3/t17-,19+/m1/s1.
What are the key properties of (3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 447.94 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 26744006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).