2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C21H22F2N2O3S — CID 15462873

IUPAC2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(C(F)(F)C(C)C)cc2)c1C
InChIInChI=1S/C21H22F2N2O3S/c1-13(2)21(22,23)17-11-9-16(10-12-17)18-7-5-6-8-19(18)29(26,27)25-20-14(3)15(4)24-28-20/h5-13,25H,1-4H3
InChIKeyXOLMLDRHRDRDGI-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.51
Rot. Bonds6

About 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 15462873) has the molecular formula C21H22F2N2O3S and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID15462873
Molecular FormulaC21H22F2N2O3S
Molecular Weight420.48 g/mol
Exact Mass420.13
IUPAC Name2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(C(F)(F)C(C)C)cc2)c1C
InChIInChI=1S/C21H22F2N2O3S/c1-13(2)21(22,23)17-11-9-16(10-12-17)18-7-5-6-8-19(18)29(26,27)25-20-14(3)15(4)24-28-20/h5-13,25H,1-4H3
InChIKeyXOLMLDRHRDRDGI-UHFFFAOYSA-N
XLogP5.51
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-methylphenyl)benzenesulfonamide
CID 10521258
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-methoxyphenyl)benzenesulfonamide
CID 10713411
2-(4-butylphenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 10691438
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(2-nitrophenyl)benzenesulfonamide
CID 10809354
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 18617399
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylbutanamide
CID 18004821
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide
CID 20757775
(2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide
CID 69184342
(2S)-N-(3,3-dimethylbutyl)-2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanamide
CID 69184295
N-(3,4-dimethyl-1,2-oxazol-5-yl)-5-(1,3-oxazol-2-yl)-2-phenylbenzenesulfonamide
CID 67593997
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylpentanamide
CID 18004817
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide
CID 10281800

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 15462873) is 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(C(F)(F)C(C)C)cc2)c1C.
What is the InChIKey of 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is XOLMLDRHRDRDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3S/c1-13(2)21(22,23)17-11-9-16(10-12-17)18-7-5-6-8-19(18)29(26,27)25-20-14(3)15(4)24-28-20/h5-13,25H,1-4H3.
What are the key properties of 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 420.48 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 15462873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).