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

C23H18N4O5S — CID 22103572

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2-c2cocn2)c1C
InChIInChI=1S/C23H18N4O5S/c1-14-15(2)26-32-22(14)27-33(28,29)21-6-4-3-5-18(21)17-8-7-16(23-24-9-10-31-23)11-19(17)20-12-30-13-25-20/h3-13,27H,1-2H3
InChIKeyRRJPVWJPULDFFR-UHFFFAOYSA-N
MW462.49 g/mol
LogP5.07
Rot. Bonds6

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide (PubChem CID 22103572) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide
PubChem CID22103572
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2-c2cocn2)c1C
InChIInChI=1S/C23H18N4O5S/c1-14-15(2)26-32-22(14)27-33(28,29)21-6-4-3-5-18(21)17-8-7-16(23-24-9-10-31-23)11-19(17)20-12-30-13-25-20/h3-13,27H,1-2H3
InChIKeyRRJPVWJPULDFFR-UHFFFAOYSA-N
XLogP5.07
TPSA124.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide (CID 22103572) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(1,3-oxazol-4-yl)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-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2-c2cocn2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide?
The InChIKey is RRJPVWJPULDFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S/c1-14-15(2)26-32-22(14)27-33(28,29)21-6-4-3-5-18(21)17-8-7-16(23-24-9-10-31-23)11-19(17)20-12-30-13-25-20/h3-13,27H,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-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide has a molecular weight of 462.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,3-oxazol-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 22103572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).