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

C23H21F3N4O4S — CID 10973218

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNCC(F)(F)F)c1C
InChIInChI=1S/C23H21F3N4O4S/c1-14-15(2)29-34-21(14)30-35(31,32)20-6-4-3-5-19(20)18-8-7-16(22-28-9-10-33-22)11-17(18)12-27-13-23(24,25)26/h3-11,27,30H,12-13H2,1-2H3
InChIKeyZHRNJYRTUCXIIO-UHFFFAOYSA-N
MW506.51 g/mol
LogP5.07
Rot. Bonds8

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide (PubChem CID 10973218) has the molecular formula C23H21F3N4O4S and a molecular weight of 506.51 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide
PubChem CID10973218
Molecular FormulaC23H21F3N4O4S
Molecular Weight506.51 g/mol
Exact Mass506.12
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNCC(F)(F)F)c1C
InChIInChI=1S/C23H21F3N4O4S/c1-14-15(2)29-34-21(14)30-35(31,32)20-6-4-3-5-19(20)18-8-7-16(22-28-9-10-33-22)11-17(18)12-27-13-23(24,25)26/h3-11,27,30H,12-13H2,1-2H3
InChIKeyZHRNJYRTUCXIIO-UHFFFAOYSA-N
XLogP5.07
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide (CID 10973218) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNCC(F)(F)F)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide?
The InChIKey is ZHRNJYRTUCXIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4S/c1-14-15(2)29-34-21(14)30-35(31,32)20-6-4-3-5-19(20)18-8-7-16(22-28-9-10-33-22)11-17(18)12-27-13-23(24,25)26/h3-11,27,30H,12-13H2,1-2H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide has a molecular weight of 506.51 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(2,2,2-trifluoroethylamino)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10973218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).