(3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine

C18H21N5O4S — CID 97345908

IUPAC(3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine
SMILESCCc1ccc(S(=O)(=O)N2CCOC[C@H]2c2noc(-c3cnn(C)c3)n2)cc1
InChIInChI=1S/C18H21N5O4S/c1-3-13-4-6-15(7-5-13)28(24,25)23-8-9-26-12-16(23)17-20-18(27-21-17)14-10-19-22(2)11-14/h4-7,10-11,16H,3,8-9,12H2,1-2H3/t16-/m0/s1
InChIKeyYWSJJEVUCNUNNU-INIZCTEOSA-N
MW403.46 g/mol
LogP1.79
Rot. Bonds5

About (3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine

(3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine (PubChem CID 97345908) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is (3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine.

Molecular Properties

Compound Name(3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine
PubChem CID97345908
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name(3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine
SMILESCCc1ccc(S(=O)(=O)N2CCOC[C@H]2c2noc(-c3cnn(C)c3)n2)cc1
InChIInChI=1S/C18H21N5O4S/c1-3-13-4-6-15(7-5-13)28(24,25)23-8-9-26-12-16(23)17-20-18(27-21-17)14-10-19-22(2)11-14/h4-7,10-11,16H,3,8-9,12H2,1-2H3/t16-/m0/s1
InChIKeyYWSJJEVUCNUNNU-INIZCTEOSA-N
XLogP1.79
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine?
The IUPAC name of (3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine (CID 97345908) is (3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine.
What is the SMILES notation for (3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine?
The canonical SMILES for (3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine is CCc1ccc(S(=O)(=O)N2CCOC[C@H]2c2noc(-c3cnn(C)c3)n2)cc1.
What is the InChIKey of (3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine?
The InChIKey is YWSJJEVUCNUNNU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-3-13-4-6-15(7-5-13)28(24,25)23-8-9-26-12-16(23)17-20-18(27-21-17)14-10-19-22(2)11-14/h4-7,10-11,16H,3,8-9,12H2,1-2H3/t16-/m0/s1.
What are the key properties of (3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine?
(3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine has a molecular weight of 403.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-ethylphenyl)sulfonyl-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine is sourced from PubChem (CID 97345908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).