N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide

C18H20ClFN2O4S2 — CID 86956514

IUPACN-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(Cl)c(CS(C)=O)c2)c1
InChIInChI=1S/C18H20ClFN2O4S2/c1-11(2)22-28(25,26)14-5-7-17(20)15(9-14)18(23)21-13-4-6-16(19)12(8-13)10-27(3)24/h4-9,11,22H,10H2,1-3H3,(H,21,23)
InChIKeyUJWJQRHICBRVGG-UHFFFAOYSA-N
MW446.95 g/mol
LogP3.30
Rot. Bonds7

About N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide

N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide (PubChem CID 86956514) has the molecular formula C18H20ClFN2O4S2 and a molecular weight of 446.95 g/mol. Its IUPAC name is N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
PubChem CID86956514
Molecular FormulaC18H20ClFN2O4S2
Molecular Weight446.95 g/mol
Exact Mass446.05
IUPAC NameN-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(Cl)c(CS(C)=O)c2)c1
InChIInChI=1S/C18H20ClFN2O4S2/c1-11(2)22-28(25,26)14-5-7-17(20)15(9-14)18(23)21-13-4-6-16(19)12(8-13)10-27(3)24/h4-9,11,22H,10H2,1-3H3,(H,21,23)
InChIKeyUJWJQRHICBRVGG-UHFFFAOYSA-N
XLogP3.30
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2R)-butan-2-yl]sulfamoyl]-2-fluoro-N-(3-fluoro-4-methylphenyl)benzamide
CID 90259140
5-[[(1R)-1-cyclopentylethyl]sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide
CID 90269965
N-(4-tert-butylphenyl)-2-chloro-5-(propan-2-ylsulfamoyl)benzamide
CID 34756542
(2R)-2-[[3-[(3,4-difluorophenyl)carbamoyl]-4-fluorophenyl]sulfonylamino]propanoic acid
CID 76901469
N-[3-(cyclopropanecarbonylamino)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
CID 39124674
N-(3-acetamido-4-methoxyphenyl)-2-chloro-5-(propan-2-ylsulfamoyl)benzamide
CID 24666791
2-fluoro-N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzamide
CID 76902815
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86956500
2-chloro-N-(4-cyclopentylsulfanylphenyl)-5-(propan-2-ylsulfamoyl)benzamide
CID 46598242
N-(3-amino-4-fluorophenyl)-5-[[(2S)-butan-2-yl]sulfamoyl]-2-methylbenzamide
CID 155431543
N-(3,4-difluorophenyl)-2-fluoro-5-[1-(oxolan-3-yl)ethylsulfamoyl]benzamide
CID 123140267
3-acetyl-N-[(2R)-butan-2-yl]-4-fluorobenzenesulfonamide
CID 118684025

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide?
The IUPAC name of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide (CID 86956514) is N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide?
The canonical SMILES for N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide is CC(C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(Cl)c(CS(C)=O)c2)c1.
What is the InChIKey of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide?
The InChIKey is UJWJQRHICBRVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O4S2/c1-11(2)22-28(25,26)14-5-7-17(20)15(9-14)18(23)21-13-4-6-16(19)12(8-13)10-27(3)24/h4-9,11,22H,10H2,1-3H3,(H,21,23).
What are the key properties of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide?
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide has a molecular weight of 446.95 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 86956514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).