3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide

C16H11Cl2N3O2 — CID 95238359

IUPAC3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide
SMILESN#C[C@@H](NC(=O)c1cccc(C(N)=O)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O2/c17-12-5-4-9(7-13(12)18)14(8-19)21-16(23)11-3-1-2-10(6-11)15(20)22/h1-7,14H,(H2,20,22)(H,21,23)/t14-/m1/s1
InChIKeyNIPFNMOECIUQDG-CQSZACIVSA-N
MW348.19 g/mol
LogP3.09
Rot. Bonds4

About 3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide

3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide (PubChem CID 95238359) has the molecular formula C16H11Cl2N3O2 and a molecular weight of 348.19 g/mol. Its IUPAC name is 3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide
PubChem CID95238359
Molecular FormulaC16H11Cl2N3O2
Molecular Weight348.19 g/mol
Exact Mass347.02
IUPAC Name3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide
SMILESN#C[C@@H](NC(=O)c1cccc(C(N)=O)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O2/c17-12-5-4-9(7-13(12)18)14(8-19)21-16(23)11-3-1-2-10(6-11)15(20)22/h1-7,14H,(H2,20,22)(H,21,23)/t14-/m1/s1
InChIKeyNIPFNMOECIUQDG-CQSZACIVSA-N
XLogP3.09
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide
CID 56785415
N-[cyano-(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 122135194
3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 35905657
2,6-dichloro-N-[cyano(phenyl)methyl]pyridine-4-carboxamide
CID 103605980
N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide
CID 78631291
N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide
CID 82123290
(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 28899008
N-[cyano-(4-methylphenyl)methyl]-3-(dimethylamino)benzamide
CID 110664187
N-[(R)-cyano-(4-fluorophenyl)methyl]-3-methoxybenzamide
CID 9246130
3-N-[(2R)-3-methylbutan-2-yl]benzene-1,3-dicarboxamide
CID 30827773
2-chloro-N-[(R)-(4-chlorophenyl)-cyanomethyl]benzamide
CID 685432
N-[cyano-(4-fluorophenyl)methyl]benzamide
CID 78631246

Frequently Asked Questions

What is the IUPAC name of 3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide (CID 95238359) is 3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide is N#C[C@@H](NC(=O)c1cccc(C(N)=O)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is NIPFNMOECIUQDG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2/c17-12-5-4-9(7-13(12)18)14(8-19)21-16(23)11-3-1-2-10(6-11)15(20)22/h1-7,14H,(H2,20,22)(H,21,23)/t14-/m1/s1.
What are the key properties of 3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide?
3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 348.19 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(S)-cyano-(3,4-dichlorophenyl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 95238359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).