(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

C23H25ClFN3O6S — CID 177373466

IUPAC(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
SMILES[2H]C([2H])([2H])[C@]1(O)CCOc2c(S(=O)(=O)N[C@H](c3n[nH]c(=O)o3)[C@H](C)c3c(F)ccc(C)c3C)ccc(Cl)c21
InChIInChI=1S/C23H25ClFN3O6S/c1-11-5-7-15(25)17(12(11)2)13(3)19(21-26-27-22(29)34-21)28-35(31,32)16-8-6-14(24)18-20(16)33-10-9-23(18,4)30/h5-8,13,19,28,30H,9-10H2,1-4H3,(H,27,29)/t13-,19+,23+/m1/s1/i4D3
InChIKeyVSCQSEPSIXHGTJ-IWMVKCPYSA-N
MW529.00 g/mol
LogP3.59
Rot. Bonds7

About (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

(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 (PubChem CID 177373466) has the molecular formula C23H25ClFN3O6S and a molecular weight of 529.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177373466
Molecular FormulaC23H25ClFN3O6S
Molecular Weight529.00 g/mol
Exact Mass528.13
IUPAC Name(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
SMILES[2H]C([2H])([2H])[C@]1(O)CCOc2c(S(=O)(=O)N[C@H](c3n[nH]c(=O)o3)[C@H](C)c3c(F)ccc(C)c3C)ccc(Cl)c21
InChIInChI=1S/C23H25ClFN3O6S/c1-11-5-7-15(25)17(12(11)2)13(3)19(21-26-27-22(29)34-21)28-35(31,32)16-8-6-14(24)18-20(16)33-10-9-23(18,4)30/h5-8,13,19,28,30H,9-10H2,1-4H3,(H,27,29)/t13-,19+,23+/m1/s1/i4D3
InChIKeyVSCQSEPSIXHGTJ-IWMVKCPYSA-N
XLogP3.59
TPSA134.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.00
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])[C@]1(O)CCOc2c(S(=O)(=O)N[C@H](c3n[nH]c(=O)o3)[C@H](C)c3c(F)ccc(C)c3C)ccc(Cl)c21.
What is the InChIKey of (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?
The InChIKey is VSCQSEPSIXHGTJ-IWMVKCPYSA-N. The full InChI is InChI=1S/C23H25ClFN3O6S/c1-11-5-7-15(25)17(12(11)2)13(3)19(21-26-27-22(29)34-21)28-35(31,32)16-8-6-14(24)18-20(16)33-10-9-23(18,4)30/h5-8,13,19,28,30H,9-10H2,1-4H3,(H,27,29)/t13-,19+,23+/m1/s1/i4D3.
What are the key properties of (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?
(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 has a molecular weight of 529.00 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177373466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).