N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide

C28H30N2O6S — CID 10577936

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide
SMILESCOCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H30N2O6S/c1-21-22(2)29-36-28(21)30(20-34-18-17-33-3)37(31,32)27-12-8-7-11-26(27)24-13-15-25(16-14-24)35-19-23-9-5-4-6-10-23/h4-16H,17-20H2,1-3H3
InChIKeyCRLAZSLXPTUQGY-UHFFFAOYSA-N
MW522.62 g/mol
LogP5.35
Rot. Bonds12

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide (PubChem CID 10577936) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide
PubChem CID10577936
Molecular FormulaC28H30N2O6S
Molecular Weight522.62 g/mol
Exact Mass522.18
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide
SMILESCOCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H30N2O6S/c1-21-22(2)29-36-28(21)30(20-34-18-17-33-3)37(31,32)27-12-8-7-11-26(27)24-13-15-25(16-14-24)35-19-23-9-5-4-6-10-23/h4-16H,17-20H2,1-3H3
InChIKeyCRLAZSLXPTUQGY-UHFFFAOYSA-N
XLogP5.35
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide (CID 10577936) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide is COCCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide?
The InChIKey is CRLAZSLXPTUQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-21-22(2)29-36-28(21)30(20-34-18-17-33-3)37(31,32)27-12-8-7-11-26(27)24-13-15-25(16-14-24)35-19-23-9-5-4-6-10-23/h4-16H,17-20H2,1-3H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide has a molecular weight of 522.62 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 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)-N-(2-methoxyethoxymethyl)-2-(4-phenylmethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 10577936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).