2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide

C21H15ClN2O2S — CID 2769229

IUPAC2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1
InChIInChI=1S/C21H15ClN2O2S/c1-26-16-7-9-17(10-8-16)27-20-11-6-15(12-14(20)13-23)24-21(25)18-4-2-3-5-19(18)22/h2-12H,1H3,(H,24,25)
InChIKeyYZMLAJBOSVHFEW-UHFFFAOYSA-N
MW394.88 g/mol
LogP5.62
Rot. Bonds5

About 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide

2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide (PubChem CID 2769229) has the molecular formula C21H15ClN2O2S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide
PubChem CID2769229
Molecular FormulaC21H15ClN2O2S
Molecular Weight394.88 g/mol
Exact Mass394.05
IUPAC Name2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1
InChIInChI=1S/C21H15ClN2O2S/c1-26-16-7-9-17(10-8-16)27-20-11-6-15(12-14(20)13-23)24-21(25)18-4-2-3-5-19(18)22/h2-12H,1H3,(H,24,25)
InChIKeyYZMLAJBOSVHFEW-UHFFFAOYSA-N
XLogP5.62
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-N-(4-methoxyphenyl)-5-(methylthio)benzamide
CID 847891
3-chloro-N-[3-cyano-4-[(4-methoxyphenyl)thio]phenyl]benzamide
CID 2769230
N-{3-cyano-4-[(4-methoxyphenyl)sulfanyl]phenyl}-4-fluorobenzenecarboxamide
CID 2769239
N-(3-cyano-4-{[3-(trifluoromethyl)phenyl]sulfanyl}phenyl)-3-methoxybenzenecarboxamide
CID 3727999
2,4-dichloro-N-{3-cyano-4-[(4-methoxyphenyl)sulfanyl]phenyl}benzenecarboxamide
CID 5122526
2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfonylphenyl]benzamide
CID 1489476
2-[(2-cyanophenyl)sulfinyl]-N-(4-methoxyphenyl)benzenecarboxamide
CID 3553085
N-{3-cyano-4-[(4-methoxyphenyl)sulfanyl]phenyl}-2,6-difluorobenzenecarboxamide
CID 2769237
N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-fluorobenzamide
CID 46925837
N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide
CID 46925842
N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethyl)benzamide
CID 46925847
3-chloro-N-{3-cyano-4-[(4-methoxyphenyl)sulfonyl]phenyl}benzenecarboxamide
CID 1489493

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide (CID 2769229) is 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide is COc1ccc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1.
What is the InChIKey of 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide?
The InChIKey is YZMLAJBOSVHFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S/c1-26-16-7-9-17(10-8-16)27-20-11-6-15(12-14(20)13-23)24-21(25)18-4-2-3-5-19(18)22/h2-12H,1H3,(H,24,25).
What are the key properties of 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide?
2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide has a molecular weight of 394.88 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide is sourced from PubChem (CID 2769229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).