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

C22H26N2O3S — CID 10548904

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(3-methylbutyl)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CCC(C)C)cc2)c1C
InChIInChI=1S/C22H26N2O3S/c1-15(2)9-10-18-11-13-19(14-12-18)20-7-5-6-8-21(20)28(25,26)24-22-16(3)17(4)23-27-22/h5-8,11-15,24H,9-10H2,1-4H3
InChIKeyGFTLLUJPMHVZEC-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.35
Rot. Bonds7

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(3-methylbutyl)phenyl]benzenesulfonamide (PubChem CID 10548904) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(3-methylbutyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(3-methylbutyl)phenyl]benzenesulfonamide
PubChem CID10548904
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(3-methylbutyl)phenyl]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CCC(C)C)cc2)c1C
InChIInChI=1S/C22H26N2O3S/c1-15(2)9-10-18-11-13-19(14-12-18)20-7-5-6-8-21(20)28(25,26)24-22-16(3)17(4)23-27-22/h5-8,11-15,24H,9-10H2,1-4H3
InChIKeyGFTLLUJPMHVZEC-UHFFFAOYSA-N
XLogP5.35
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.35
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-[4-(3-methylbutyl)phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(3-methylbutyl)phenyl]benzenesulfonamide (CID 10548904) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(3-methylbutyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(3-methylbutyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(3-methylbutyl)phenyl]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CCC(C)C)cc2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(3-methylbutyl)phenyl]benzenesulfonamide?
The InChIKey is GFTLLUJPMHVZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15(2)9-10-18-11-13-19(14-12-18)20-7-5-6-8-21(20)28(25,26)24-22-16(3)17(4)23-27-22/h5-8,11-15,24H,9-10H2,1-4H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(3-methylbutyl)phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(3-methylbutyl)phenyl]benzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 5.35, 7 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-[4-(3-methylbutyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10548904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).