5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide

C22H24ClN3O6S — CID 138520368

IUPAC5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide
SMILESCc1cccc(C(C)C(NS(=O)(=O)c2ccc(Cl)c3c2OCCC3O)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C22H24ClN3O6S/c1-11-5-4-6-14(12(11)2)13(3)19(21-24-25-22(28)32-21)26-33(29,30)17-8-7-15(23)18-16(27)9-10-31-20(17)18/h4-8,13,16,19,26-27H,9-10H2,1-3H3,(H,25,28)
InChIKeyZIIOFXGYOFTFGG-UHFFFAOYSA-N
MW493.97 g/mol
LogP3.27
Rot. Bonds6

About 5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide

5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide (PubChem CID 138520368) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is 5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide
PubChem CID138520368
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Name5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide
SMILESCc1cccc(C(C)C(NS(=O)(=O)c2ccc(Cl)c3c2OCCC3O)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C22H24ClN3O6S/c1-11-5-4-6-14(12(11)2)13(3)19(21-24-25-22(28)32-21)26-33(29,30)17-8-7-15(23)18-16(27)9-10-31-20(17)18/h4-8,13,16,19,26-27H,9-10H2,1-3H3,(H,25,28)
InChIKeyZIIOFXGYOFTFGG-UHFFFAOYSA-N
XLogP3.27
TPSA134.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide
CID 155163239
(4S)-5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trideuteriomethyl)-2,3-dihydrochromene-8-sulfonamide
CID 177373466
N-[2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-fluoro-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide
CID 138520274
5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide
CID 138520632
5-chloro-N-[(1S,2R)-2-(3-chloro-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-methyl-2,3-dihydrochromene-8-sulfonamide
CID 138520294
[5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate
CID 138520250
3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide
CID 138520692
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide
CID 138520388
5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid
CID 138520399
5-chloro-2-[[(1S,2R)-2-(2-fluoro-4-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzamide
CID 154698744
4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide
CID 167519228
4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 138520540

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide?
The IUPAC name of 5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide (CID 138520368) is 5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide is Cc1cccc(C(C)C(NS(=O)(=O)c2ccc(Cl)c3c2OCCC3O)c2n[nH]c(=O)o2)c1C.
What is the InChIKey of 5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide?
The InChIKey is ZIIOFXGYOFTFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c1-11-5-4-6-14(12(11)2)13(3)19(21-24-25-22(28)32-21)26-33(29,30)17-8-7-15(23)18-16(27)9-10-31-20(17)18/h4-8,13,16,19,26-27H,9-10H2,1-3H3,(H,25,28).
What are the key properties of 5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide?
5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide has a molecular weight of 493.97 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-3,4-dihydro-2H-chromene-8-sulfonamide is sourced from PubChem (CID 138520368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).