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

C21H23FN2O3S — CID 10668819

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2F)c1C
InChIInChI=1S/C21H23FN2O3S/c1-13(2)11-16-9-10-17(19(22)12-16)18-7-5-6-8-20(18)28(25,26)24-21-14(3)15(4)23-27-21/h5-10,12-13,24H,11H2,1-4H3
InChIKeyZBXVVTFXRMGBEE-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.10
Rot. Bonds6

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide (PubChem CID 10668819) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide
PubChem CID10668819
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2F)c1C
InChIInChI=1S/C21H23FN2O3S/c1-13(2)11-16-9-10-17(19(22)12-16)18-7-5-6-8-20(18)28(25,26)24-21-14(3)15(4)23-27-21/h5-10,12-13,24H,11H2,1-4H3
InChIKeyZBXVVTFXRMGBEE-UHFFFAOYSA-N
XLogP5.10
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide (CID 10668819) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2F)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide?
The InChIKey is ZBXVVTFXRMGBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-13(2)11-16-9-10-17(19(22)12-16)18-7-5-6-8-20(18)28(25,26)24-21-14(3)15(4)23-27-21/h5-10,12-13,24H,11H2,1-4H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide has a molecular weight of 402.49 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-(2-methylpropyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10668819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).