4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile

C21H16ClN3O4S2 — CID 56646494

IUPAC4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc32)cc1
InChIInChI=1S/C21H16ClN3O4S2/c22-17-7-11-19(12-8-17)31(28,29)25-14-13-24(20-3-1-2-4-21(20)25)30(26,27)18-9-5-16(15-23)6-10-18/h1-12H,13-14H2
InChIKeyBGWZCNPKHITCDG-UHFFFAOYSA-N
MW473.96 g/mol
LogP3.62
Rot. Bonds4

About 4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile

4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile (PubChem CID 56646494) has the molecular formula C21H16ClN3O4S2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile
PubChem CID56646494
Molecular FormulaC21H16ClN3O4S2
Molecular Weight473.96 g/mol
Exact Mass473.03
IUPAC Name4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc32)cc1
InChIInChI=1S/C21H16ClN3O4S2/c22-17-7-11-19(12-8-17)31(28,29)25-14-13-24(20-3-1-2-4-21(20)25)30(26,27)18-9-5-16(15-23)6-10-18/h1-12H,13-14H2
InChIKeyBGWZCNPKHITCDG-UHFFFAOYSA-N
XLogP3.62
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
4-[[6-(4-chlorophenyl)-5-phenyl-3,4-dihydro-1H-pyridazin-2-yl]sulfonyl]benzonitrile
CID 175943570
1-(4-chlorophenyl)sulfonyl-2H-indol-3-one
CID 172633432
4-(4-chlorophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one
CID 1093239
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzonitrile
CID 24694007
4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile
CID 175996118
4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996140
1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-5-amine
CID 28707138
1-cyclopropyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydroquinoxaline
CID 110715217
4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)sulfonyl]phenol
CID 63777912
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile (CID 56646494) is 4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc32)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile?
The InChIKey is BGWZCNPKHITCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4S2/c22-17-7-11-19(12-8-17)31(28,29)25-14-13-24(20-3-1-2-4-21(20)25)30(26,27)18-9-5-16(15-23)6-10-18/h1-12H,13-14H2.
What are the key properties of 4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile?
4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile has a molecular weight of 473.96 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 56646494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).