2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile

C20H12ClF2NO2S — CID 158172879

IUPAC2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile
SMILESN#Cc1cc(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)ccc1Cl
InChIInChI=1S/C20H12ClF2NO2S/c21-18-7-6-16(8-14(18)11-24)27(25,26)12-15-9-17(20(23)10-19(15)22)13-4-2-1-3-5-13/h1-10H,12H2
InChIKeyFXRAWYWZBXAJSE-UHFFFAOYSA-N
MW403.84 g/mol
LogP5.13
Rot. Bonds4

About 2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile

2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile (PubChem CID 158172879) has the molecular formula C20H12ClF2NO2S and a molecular weight of 403.84 g/mol. Its IUPAC name is 2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile
PubChem CID158172879
Molecular FormulaC20H12ClF2NO2S
Molecular Weight403.84 g/mol
Exact Mass403.02
IUPAC Name2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile
SMILESN#Cc1cc(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)ccc1Cl
InChIInChI=1S/C20H12ClF2NO2S/c21-18-7-6-16(8-14(18)11-24)27(25,26)12-15-9-17(20(23)10-19(15)22)13-4-2-1-3-5-13/h1-10H,12H2
InChIKeyFXRAWYWZBXAJSE-UHFFFAOYSA-N
XLogP5.13
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.84
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzoic acid
CID 157440067
1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene
CID 159486903
4-chloro-3-cyano-N-(2-fluoro-5-phenylphenyl)benzenesulfonamide
CID 146600936
2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81191177
2-[4-(azetidine-1-carbonyl)-2-chloro-6-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]phenoxy]acetic acid
CID 159486905
[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxyphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 158483355
N-[1-[3-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]-4-hydroxybenzoyl]azetidin-3-yl]acetamide
CID 159742825
2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 64692198
N-(2-chloro-4-fluorophenyl)-3-cyano-4-fluorobenzenesulfonamide
CID 63235952
3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile
CID 63379331
3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile
CID 158690266
2-[(4-chloro-3-cyanophenyl)sulfonylamino]-3-phenylpropanamide
CID 49456467

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile?
The IUPAC name of 2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile (CID 158172879) is 2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile.
What is the SMILES notation for 2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile?
The canonical SMILES for 2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile is N#Cc1cc(S(=O)(=O)Cc2cc(-c3ccccc3)c(F)cc2F)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile?
The InChIKey is FXRAWYWZBXAJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2NO2S/c21-18-7-6-16(8-14(18)11-24)27(25,26)12-15-9-17(20(23)10-19(15)22)13-4-2-1-3-5-13/h1-10H,12H2.
What are the key properties of 2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile?
2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile has a molecular weight of 403.84 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,4-difluoro-5-phenylphenyl)methylsulfonyl]benzonitrile is sourced from PubChem (CID 158172879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).