4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile

C16H12ClFN4O3S — CID 170278811

IUPAC4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)c(NCc2ccc(N3CC(=O)NS3(=O)=O)c(F)c2)c1
InChIInChI=1S/C16H12ClFN4O3S/c17-12-3-1-10(7-19)6-14(12)20-8-11-2-4-15(13(18)5-11)22-9-16(23)21-26(22,24)25/h1-6,20H,8-9H2,(H,21,23)
InChIKeyDQKTVBVXEJYYRS-UHFFFAOYSA-N
MW394.82 g/mol
LogP2.14
Rot. Bonds4

About 4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile

4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile (PubChem CID 170278811) has the molecular formula C16H12ClFN4O3S and a molecular weight of 394.82 g/mol. Its IUPAC name is 4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile
PubChem CID170278811
Molecular FormulaC16H12ClFN4O3S
Molecular Weight394.82 g/mol
Exact Mass394.03
IUPAC Name4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)c(NCc2ccc(N3CC(=O)NS3(=O)=O)c(F)c2)c1
InChIInChI=1S/C16H12ClFN4O3S/c17-12-3-1-10(7-19)6-14(12)20-8-11-2-4-15(13(18)5-11)22-9-16(23)21-26(22,24)25/h1-6,20H,8-9H2,(H,21,23)
InChIKeyDQKTVBVXEJYYRS-UHFFFAOYSA-N
XLogP2.14
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile with MolForge

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Related Compounds

5-[4-[(2,5-dimethylanilino)methyl]-2-fluorophenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170278339
4-chloro-3-[(4-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 114842499
2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzonitrile;4-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzonitrile
CID 158121834
4-[(5-bromo-2-chloroanilino)methyl]benzonitrile
CID 55130313
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 29293314
3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile
CID 107528339
3-[(5-bromo-2-chloroanilino)methyl]-4-fluorobenzonitrile
CID 62914878
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037451
4-[(2-chloro-4-fluoroanilino)methyl]benzonitrile
CID 28843551
2-[(4-chloro-3-fluorophenyl)methylamino]-5-fluorobenzonitrile
CID 82012960
3-fluoro-5-[(4-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 43728284

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile?
The IUPAC name of 4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile (CID 170278811) is 4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile is N#Cc1ccc(Cl)c(NCc2ccc(N3CC(=O)NS3(=O)=O)c(F)c2)c1.
What is the InChIKey of 4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile?
The InChIKey is DQKTVBVXEJYYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O3S/c17-12-3-1-10(7-19)6-14(12)20-8-11-2-4-15(13(18)5-11)22-9-16(23)21-26(22,24)25/h1-6,20H,8-9H2,(H,21,23).
What are the key properties of 4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile?
4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile has a molecular weight of 394.82 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 170278811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).