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

C18H17N3O4S — CID 119062200

IUPAC2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1=O
InChIInChI=1S/C18H17N3O4S/c1-25-16-8-4-3-7-15(16)21-11-10-20(13-18(21)22)26(23,24)17-9-5-2-6-14(17)12-19/h2-9H,10-11,13H2,1H3
InChIKeyBKMMKCMEVQYMFX-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.60
Rot. Bonds4

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

2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 119062200) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
PubChem CID119062200
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1=O
InChIInChI=1S/C18H17N3O4S/c1-25-16-8-4-3-7-15(16)21-11-10-20(13-18(21)22)26(23,24)17-9-5-2-6-14(17)12-19/h2-9H,10-11,13H2,1H3
InChIKeyBKMMKCMEVQYMFX-UHFFFAOYSA-N
XLogP1.60
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile (CID 119062200) is 2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile is COc1ccccc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1=O.
What is the InChIKey of 2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is BKMMKCMEVQYMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-25-16-8-4-3-7-15(16)21-11-10-20(13-18(21)22)26(23,24)17-9-5-2-6-14(17)12-19/h2-9H,10-11,13H2,1H3.
What are the key properties of 2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile?
2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 371.42 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 119062200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).