5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile

C12H13ClN2O2S — CID 55078523

IUPAC5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile
SMILESCN(c1ccc(Cl)cc1C#N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13ClN2O2S/c1-15(11-4-5-18(16,17)8-11)12-3-2-10(13)6-9(12)7-14/h2-3,6,11H,4-5,8H2,1H3
InChIKeyRXBNHWAMUQUAOE-UHFFFAOYSA-N
MW284.77 g/mol
LogP1.83
Rot. Bonds2

About 5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile

5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile (PubChem CID 55078523) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile
PubChem CID55078523
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile
SMILESCN(c1ccc(Cl)cc1C#N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13ClN2O2S/c1-15(11-4-5-18(16,17)8-11)12-3-2-10(13)6-9(12)7-14/h2-3,6,11H,4-5,8H2,1H3
InChIKeyRXBNHWAMUQUAOE-UHFFFAOYSA-N
XLogP1.83
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[cyclohexyl(methyl)amino]benzonitrile
CID 55078332
N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 114848599
2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 63082931
5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile
CID 55249514
3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 63239745
4-chloro-2-[cyclopentyl(methyl)amino]benzonitrile
CID 63093750
1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562
4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile
CID 63094075
N-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102566348
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7116274
4-chloro-N-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566612
N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 78935007

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile (CID 55078523) is 5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile is CN(c1ccc(Cl)cc1C#N)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile?
The InChIKey is RXBNHWAMUQUAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-15(11-4-5-18(16,17)8-11)12-3-2-10(13)6-9(12)7-14/h2-3,6,11H,4-5,8H2,1H3.
What are the key properties of 5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile?
5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile has a molecular weight of 284.77 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile is sourced from PubChem (CID 55078523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).