4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide

C20H21ClN2O6S — CID 11476518

IUPAC4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide
SMILESCCc1onc(-c2c(OC)cc(OC)c(Cl)c2OC)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21ClN2O6S/c1-5-13-16(11-6-8-12(9-7-11)30(22,24)25)19(23-29-13)17-14(26-2)10-15(27-3)18(21)20(17)28-4/h6-10H,5H2,1-4H3,(H2,22,24,25)
InChIKeyDLEPBPQNXUCEDQ-UHFFFAOYSA-N
MW452.92 g/mol
LogP3.90
Rot. Bonds7

About 4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide

4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide (PubChem CID 11476518) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is 4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide
PubChem CID11476518
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Name4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide
SMILESCCc1onc(-c2c(OC)cc(OC)c(Cl)c2OC)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21ClN2O6S/c1-5-13-16(11-6-8-12(9-7-11)30(22,24)25)19(23-29-13)17-14(26-2)10-15(27-3)18(21)20(17)28-4/h6-10H,5H2,1-4H3,(H2,22,24,25)
InChIKeyDLEPBPQNXUCEDQ-UHFFFAOYSA-N
XLogP3.90
TPSA113.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(3-chloro-4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 19608718
5-ethyl-4-(4-methylsulfonylphenyl)-3-phenyl-1,2-oxazole
CID 59810471
3-[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]propanoic acid
CID 67595102
4-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]benzenesulfonamide
CID 135391735
[3-(3,4-dichlorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl] propanoate
CID 67595103
methyl 2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methylsulfanyl]acetate
CID 67594618
N-[5-ethyl-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazol-4-yl]benzenesulfonamide
CID 67594851
methyl 8-[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]octanoate
CID 163249478
1-[[3-(3-chloro-4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methyl]-1-hydroxyurea
CID 87973413
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 174394333
2-[[3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]methoxy]acetic acid
CID 67695410
2-[3-(3-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2-oxazol-5-yl]acetic acid
CID 67596462

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide (CID 11476518) is 4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide is CCc1onc(-c2c(OC)cc(OC)c(Cl)c2OC)c1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide?
The InChIKey is DLEPBPQNXUCEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c1-5-13-16(11-6-8-12(9-7-11)30(22,24)25)19(23-29-13)17-14(26-2)10-15(27-3)18(21)20(17)28-4/h6-10H,5H2,1-4H3,(H2,22,24,25).
What are the key properties of 4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide?
4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide has a molecular weight of 452.92 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-2,4,6-trimethoxyphenyl)-5-ethyl-1,2-oxazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 11476518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).