2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile

C16H17ClN4O4S — CID 129004168

IUPAC2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile
SMILESCC(C)c1nnc(C2CN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CCO2)o1
InChIInChI=1S/C16H17ClN4O4S/c1-10(2)15-19-20-16(25-15)14-9-21(5-6-24-14)26(22,23)12-4-3-11(8-18)13(17)7-12/h3-4,7,10,14H,5-6,9H2,1-2H3
InChIKeyFFANPCHNWSQQRC-UHFFFAOYSA-N
MW396.86 g/mol
LogP2.48
Rot. Bonds4

About 2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile

2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile (PubChem CID 129004168) has the molecular formula C16H17ClN4O4S and a molecular weight of 396.86 g/mol. Its IUPAC name is 2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile
PubChem CID129004168
Molecular FormulaC16H17ClN4O4S
Molecular Weight396.86 g/mol
Exact Mass396.07
IUPAC Name2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile
SMILESCC(C)c1nnc(C2CN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CCO2)o1
InChIInChI=1S/C16H17ClN4O4S/c1-10(2)15-19-20-16(25-15)14-9-21(5-6-24-14)26(22,23)12-4-3-11(8-18)13(17)7-12/h3-4,7,10,14H,5-6,9H2,1-2H3
InChIKeyFFANPCHNWSQQRC-UHFFFAOYSA-N
XLogP2.48
TPSA109.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile?
The IUPAC name of 2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile (CID 129004168) is 2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile is CC(C)c1nnc(C2CN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CCO2)o1.
What is the InChIKey of 2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile?
The InChIKey is FFANPCHNWSQQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4S/c1-10(2)15-19-20-16(25-15)14-9-21(5-6-24-14)26(22,23)12-4-3-11(8-18)13(17)7-12/h3-4,7,10,14H,5-6,9H2,1-2H3.
What are the key properties of 2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile?
2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile has a molecular weight of 396.86 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]sulfonylbenzonitrile is sourced from PubChem (CID 129004168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).