5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile

C15H15ClN4O3S — CID 128998920

IUPAC5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile
SMILESCn1cc(C2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CCO2)cn1
InChIInChI=1S/C15H15ClN4O3S/c1-19-9-12(8-18-19)14-10-20(4-5-23-14)24(21,22)15-3-2-13(16)6-11(15)7-17/h2-3,6,8-9,14H,4-5,10H2,1H3
InChIKeyZYRYHZGUYQCGQC-UHFFFAOYSA-N
MW366.83 g/mol
LogP1.71
Rot. Bonds3

About 5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile

5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile (PubChem CID 128998920) has the molecular formula C15H15ClN4O3S and a molecular weight of 366.83 g/mol. Its IUPAC name is 5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile
PubChem CID128998920
Molecular FormulaC15H15ClN4O3S
Molecular Weight366.83 g/mol
Exact Mass366.06
IUPAC Name5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile
SMILESCn1cc(C2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CCO2)cn1
InChIInChI=1S/C15H15ClN4O3S/c1-19-9-12(8-18-19)14-10-20(4-5-23-14)24(21,22)15-3-2-13(16)6-11(15)7-17/h2-3,6,8-9,14H,4-5,10H2,1H3
InChIKeyZYRYHZGUYQCGQC-UHFFFAOYSA-N
XLogP1.71
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile?
The IUPAC name of 5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile (CID 128998920) is 5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile.
What is the SMILES notation for 5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile?
The canonical SMILES for 5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile is Cn1cc(C2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CCO2)cn1.
What is the InChIKey of 5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile?
The InChIKey is ZYRYHZGUYQCGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3S/c1-19-9-12(8-18-19)14-10-20(4-5-23-14)24(21,22)15-3-2-13(16)6-11(15)7-17/h2-3,6,8-9,14H,4-5,10H2,1H3.
What are the key properties of 5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile?
5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile has a molecular weight of 366.83 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]sulfonylbenzonitrile is sourced from PubChem (CID 128998920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).