3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide

C17H11Cl2N3OS — CID 101246497

IUPAC3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide
SMILESN#CCC(C#N)Sc1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H11Cl2N3OS/c18-12-7-11(8-13(19)9-12)17(23)22-15-3-1-2-4-16(15)24-14(10-21)5-6-20/h1-4,7-9,14H,5H2,(H,22,23)
InChIKeyCDUFKAWWLYWHCR-UHFFFAOYSA-N
MW376.27 g/mol
LogP5.14
Rot. Bonds5

About 3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide

3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide (PubChem CID 101246497) has the molecular formula C17H11Cl2N3OS and a molecular weight of 376.27 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide
PubChem CID101246497
Molecular FormulaC17H11Cl2N3OS
Molecular Weight376.27 g/mol
Exact Mass375.00
IUPAC Name3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide
SMILESN#CCC(C#N)Sc1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H11Cl2N3OS/c18-12-7-11(8-13(19)9-12)17(23)22-15-3-1-2-4-16(15)24-14(10-21)5-6-20/h1-4,7-9,14H,5H2,(H,22,23)
InChIKeyCDUFKAWWLYWHCR-UHFFFAOYSA-N
XLogP5.14
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.27
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922875
3,5-dichloro-N-(2-propan-2-yloxyphenyl)benzamide
CID 17151016
3,5-dichloro-N-[2-(ethylaminomethyl)phenyl]benzamide
CID 43601335
3,5-dichloro-N-[2-(ethylcarbamoyl)phenyl]benzamide
CID 17133523
3,5-dichloro-N-(2-ethoxyphenyl)benzamide
CID 2442507
4-chloro-N-(2-methylsulfanylphenyl)benzamide
CID 2091832
N-[2-(difluoromethylsulfanyl)phenyl]-3,5-difluorobenzamide
CID 26180912
3,5-dichloro-N-[2-(phenylcarbamoyl)phenyl]benzamide
CID 17133465
3,5-dichloro-N-(3-hydroxy-2-methylphenyl)benzamide
CID 64793609
ethyl 5-cyano-6-[2-[(3,5-dichlorobenzoyl)amino]phenyl]sulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2746433
2-chloro-6-[(3,5-dichlorobenzoyl)amino]benzoic acid
CID 63724110
3,5-dichloro-N-(4-cyano-2-methoxyphenyl)benzamide
CID 104849139

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide (CID 101246497) is 3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide is N#CCC(C#N)Sc1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide?
The InChIKey is CDUFKAWWLYWHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3OS/c18-12-7-11(8-13(19)9-12)17(23)22-15-3-1-2-4-16(15)24-14(10-21)5-6-20/h1-4,7-9,14H,5H2,(H,22,23).
What are the key properties of 3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide?
3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide has a molecular weight of 376.27 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-(1,2-dicyanoethylsulfanyl)phenyl]benzamide is sourced from PubChem (CID 101246497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).