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

C28H30N2O4S — CID 10696421

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2cc(OCc3ccccc3)ccc2-c2ccc(CC(C)C)cc2)c1C
InChIInChI=1S/C28H30N2O4S/c1-19(2)16-22-10-12-24(13-11-22)26-15-14-25(33-18-23-8-6-5-7-9-23)17-27(26)35(31,32)30-28-20(3)21(4)29-34-28/h5-15,17,19,30H,16,18H2,1-4H3
InChIKeyGUIBBUSDEQPUPN-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.54
Rot. Bonds9

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide (PubChem CID 10696421) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide
PubChem CID10696421
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2cc(OCc3ccccc3)ccc2-c2ccc(CC(C)C)cc2)c1C
InChIInChI=1S/C28H30N2O4S/c1-19(2)16-22-10-12-24(13-11-22)26-15-14-25(33-18-23-8-6-5-7-9-23)17-27(26)35(31,32)30-28-20(3)21(4)29-34-28/h5-15,17,19,30H,16,18H2,1-4H3
InChIKeyGUIBBUSDEQPUPN-UHFFFAOYSA-N
XLogP6.54
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide (CID 10696421) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide is Cc1noc(NS(=O)(=O)c2cc(OCc3ccccc3)ccc2-c2ccc(CC(C)C)cc2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide?
The InChIKey is GUIBBUSDEQPUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-19(2)16-22-10-12-24(13-11-22)26-15-14-25(33-18-23-8-6-5-7-9-23)17-27(26)35(31,32)30-28-20(3)21(4)29-34-28/h5-15,17,19,30H,16,18H2,1-4H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide has a molecular weight of 490.63 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(2-methylpropyl)phenyl]-5-phenylmethoxybenzenesulfonamide is sourced from PubChem (CID 10696421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).