N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide

C16H12ClFN2OS — CID 129433395

IUPACN-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide
SMILESCSc1cccc(F)c1C(=O)N[C@H](C#N)c1ccccc1Cl
InChIInChI=1S/C16H12ClFN2OS/c1-22-14-8-4-7-12(18)15(14)16(21)20-13(9-19)10-5-2-3-6-11(10)17/h2-8,13H,1H3,(H,20,21)/t13-/m1/s1
InChIKeyNGHKRJCTHKCRIZ-CYBMUJFWSA-N
MW334.80 g/mol
LogP4.20
Rot. Bonds4

About N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide

N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide (PubChem CID 129433395) has the molecular formula C16H12ClFN2OS and a molecular weight of 334.80 g/mol. Its IUPAC name is N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide
PubChem CID129433395
Molecular FormulaC16H12ClFN2OS
Molecular Weight334.80 g/mol
Exact Mass334.03
IUPAC NameN-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide
SMILESCSc1cccc(F)c1C(=O)N[C@H](C#N)c1ccccc1Cl
InChIInChI=1S/C16H12ClFN2OS/c1-22-14-8-4-7-12(18)15(14)16(21)20-13(9-19)10-5-2-3-6-11(10)17/h2-8,13H,1H3,(H,20,21)/t13-/m1/s1
InChIKeyNGHKRJCTHKCRIZ-CYBMUJFWSA-N
XLogP4.20
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-cyano-(2-methoxyphenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 100615787
N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide
CID 96568893
N-[1-(2-chlorophenyl)ethyl]-2-fluoro-6-hydroxybenzamide
CID 104916492
2-chloro-N-(1-cyanopropyl)-6-fluorobenzamide
CID 61119070
N-[cyano(phenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104919730
2-bromo-N-[1-(2-chlorophenyl)ethyl]-6-fluorobenzamide
CID 115678186
N-[cyano-(2-methylphenyl)methyl]-3-fluorobenzamide
CID 82123284
N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 97219891
4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid
CID 70211689
N-[(R)-(2-chlorophenyl)-cyanomethyl]cyclopentanecarboxamide
CID 124606737
2-bromo-N-[(S)-cyano-(2-fluorophenyl)methyl]benzamide
CID 96533894
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79213195

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide?
The IUPAC name of N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide (CID 129433395) is N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide.
What is the SMILES notation for N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide?
The canonical SMILES for N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide is CSc1cccc(F)c1C(=O)N[C@H](C#N)c1ccccc1Cl.
What is the InChIKey of N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide?
The InChIKey is NGHKRJCTHKCRIZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H12ClFN2OS/c1-22-14-8-4-7-12(18)15(14)16(21)20-13(9-19)10-5-2-3-6-11(10)17/h2-8,13H,1H3,(H,20,21)/t13-/m1/s1.
What are the key properties of N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide?
N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide has a molecular weight of 334.80 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide is sourced from PubChem (CID 129433395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).