5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide

C24H24F3N3O5S — CID 167367546

IUPAC5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(C(C)=O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1c1cc(C)no1
InChIInChI=1S/C24H24F3N3O5S/c1-14-11-22(35-28-14)20-5-4-10-30(20)19-8-7-17(24(25,26)27)13-18(19)29-36(32,33)23-12-16(15(2)31)6-9-21(23)34-3/h6-9,11-13,20,29H,4-5,10H2,1-3H3
InChIKeyABWCTFLVRKZNDR-UHFFFAOYSA-N
MW523.53 g/mol
LogP5.36
Rot. Bonds7

About 5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide

5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 167367546) has the molecular formula C24H24F3N3O5S and a molecular weight of 523.53 g/mol. Its IUPAC name is 5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID167367546
Molecular FormulaC24H24F3N3O5S
Molecular Weight523.53 g/mol
Exact Mass523.14
IUPAC Name5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(C(C)=O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1c1cc(C)no1
InChIInChI=1S/C24H24F3N3O5S/c1-14-11-22(35-28-14)20-5-4-10-30(20)19-8-7-17(24(25,26)27)13-18(19)29-36(32,33)23-12-16(15(2)31)6-9-21(23)34-3/h6-9,11-13,20,29H,4-5,10H2,1-3H3
InChIKeyABWCTFLVRKZNDR-UHFFFAOYSA-N
XLogP5.36
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 150496360
methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 152569243
azanium 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 86765332
4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 167367561
2,5-dimethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4827921
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332
3-[[2-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 166018852
methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756989
3-[(5-fluoro-2-piperidin-1-ylphenyl)sulfamoyl]-4-methoxybenzoic acid
CID 73437637
methyl 4-ethyl-3-[[2-(3-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756929
methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271434
5-[1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 50809417

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 167367546) is 5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide is COc1ccc(C(C)=O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1c1cc(C)no1.
What is the InChIKey of 5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is ABWCTFLVRKZNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O5S/c1-14-11-22(35-28-14)20-5-4-10-30(20)19-8-7-17(24(25,26)27)13-18(19)29-36(32,33)23-12-16(15(2)31)6-9-21(23)34-3/h6-9,11-13,20,29H,4-5,10H2,1-3H3.
What are the key properties of 5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide?
5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 523.53 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-methoxy-N-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 167367546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).