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

C21H20N4O3S — CID 22103797

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-methylimidazol-2-yl)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3nccn3C)cc2)c1C
InChIInChI=1S/C21H20N4O3S/c1-14-15(2)23-28-21(14)24-29(26,27)19-7-5-4-6-18(19)16-8-10-17(11-9-16)20-22-12-13-25(20)3/h4-13,24H,1-3H3
InChIKeySMFAJSYEZREKBY-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.16
Rot. Bonds5

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-methylimidazol-2-yl)phenyl]benzenesulfonamide (PubChem CID 22103797) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-methylimidazol-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-methylimidazol-2-yl)phenyl]benzenesulfonamide
PubChem CID22103797
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-methylimidazol-2-yl)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3nccn3C)cc2)c1C
InChIInChI=1S/C21H20N4O3S/c1-14-15(2)23-28-21(14)24-29(26,27)19-7-5-4-6-18(19)16-8-10-17(11-9-16)20-22-12-13-25(20)3/h4-13,24H,1-3H3
InChIKeySMFAJSYEZREKBY-UHFFFAOYSA-N
XLogP4.16
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methylimidazol-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-methylimidazol-2-yl)phenyl]benzenesulfonamide (CID 22103797) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-methylimidazol-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-methylimidazol-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-methylimidazol-2-yl)phenyl]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3nccn3C)cc2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-methylimidazol-2-yl)phenyl]benzenesulfonamide?
The InChIKey is SMFAJSYEZREKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14-15(2)23-28-21(14)24-29(26,27)19-7-5-4-6-18(19)16-8-10-17(11-9-16)20-22-12-13-25(20)3/h4-13,24H,1-3H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-methylimidazol-2-yl)phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-methylimidazol-2-yl)phenyl]benzenesulfonamide has a molecular weight of 408.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1-methylimidazol-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 22103797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).