2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile

C20H17N3O6S2 — CID 24678232

IUPAC2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1
InChIInChI=1S/C20H17N3O6S2/c21-14-16-3-1-2-4-19(16)31(27,28)23-11-9-22(10-12-23)30(25,26)17-6-7-18-15(13-17)5-8-20(24)29-18/h1-8,13H,9-12H2
InChIKeyJNYSVEWMKITBFH-UHFFFAOYSA-N
MW459.51 g/mol
LogP1.36
Rot. Bonds4

About 2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile

2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 24678232) has the molecular formula C20H17N3O6S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
PubChem CID24678232
Molecular FormulaC20H17N3O6S2
Molecular Weight459.51 g/mol
Exact Mass459.06
IUPAC Name2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1
InChIInChI=1S/C20H17N3O6S2/c21-14-16-3-1-2-4-19(16)31(27,28)23-11-9-22(10-12-23)30(25,26)17-6-7-18-15(13-17)5-8-20(24)29-18/h1-8,13H,9-12H2
InChIKeyJNYSVEWMKITBFH-UHFFFAOYSA-N
XLogP1.36
TPSA128.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-(4-phenylpiperazin-1-yl)sulfonylchromen-2-one
CID 1248585
6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylchromen-2-one
CID 2987419
6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromen-2-one
CID 55560079
6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one
CID 146075208
6-(4-aminopiperidin-1-yl)sulfonylchromen-2-one
CID 43556312
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678225
6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119993407
2-oxo-N-[2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]ethyl]chromene-6-sulfonamide
CID 172906846
2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 55648413
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207
6-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylchromen-2-one
CID 35405989
6-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylchromen-2-one
CID 120714302

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile (CID 24678232) is 2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1.
What is the InChIKey of 2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is JNYSVEWMKITBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S2/c21-14-16-3-1-2-4-19(16)31(27,28)23-11-9-22(10-12-23)30(25,26)17-6-7-18-15(13-17)5-8-20(24)29-18/h1-8,13H,9-12H2.
What are the key properties of 2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 459.51 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24678232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).