3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile

C17H22N4O4S — CID 120875722

IUPAC3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCOc1cc(C#N)ccc1S(=O)(=O)N1CCCC(N2CCNCC2=O)C1
InChIInChI=1S/C17H22N4O4S/c1-25-15-9-13(10-18)4-5-16(15)26(23,24)20-7-2-3-14(12-20)21-8-6-19-11-17(21)22/h4-5,9,14,19H,2-3,6-8,11-12H2,1H3
InChIKeyOGVLKXYNNWADLW-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.15
Rot. Bonds4

About 3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile

3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 120875722) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID120875722
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCOc1cc(C#N)ccc1S(=O)(=O)N1CCCC(N2CCNCC2=O)C1
InChIInChI=1S/C17H22N4O4S/c1-25-15-9-13(10-18)4-5-16(15)26(23,24)20-7-2-3-14(12-20)21-8-6-19-11-17(21)22/h4-5,9,14,19H,2-3,6-8,11-12H2,1H3
InChIKeyOGVLKXYNNWADLW-UHFFFAOYSA-N
XLogP0.15
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile (CID 120875722) is 3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile is COc1cc(C#N)ccc1S(=O)(=O)N1CCCC(N2CCNCC2=O)C1.
What is the InChIKey of 3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is OGVLKXYNNWADLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-25-15-9-13(10-18)4-5-16(15)26(23,24)20-7-2-3-14(12-20)21-8-6-19-11-17(21)22/h4-5,9,14,19H,2-3,6-8,11-12H2,1H3.
What are the key properties of 3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile?
3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 378.45 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 120875722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).