3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide

C20H12ClF4N3O4S — CID 46228527

IUPAC3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cc(C(F)(F)F)cc(Cl)c4F)c3)c2[nH]1
InChIInChI=1S/C20H12ClF4N3O4S/c21-13-7-10(20(23,24)25)8-16(17(13)22)33(30,31)28-11-3-1-4-12(9-11)32-15-6-2-5-14-18(15)27-19(29)26-14/h1-9,28H,(H2,26,27,29)
InChIKeyLVPVUHBLQIKNFN-UHFFFAOYSA-N
MW501.85 g/mol
LogP5.26
Rot. Bonds5

About 3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide

3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 46228527) has the molecular formula C20H12ClF4N3O4S and a molecular weight of 501.85 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID46228527
Molecular FormulaC20H12ClF4N3O4S
Molecular Weight501.85 g/mol
Exact Mass501.02
IUPAC Name3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cc(C(F)(F)F)cc(Cl)c4F)c3)c2[nH]1
InChIInChI=1S/C20H12ClF4N3O4S/c21-13-7-10(20(23,24)25)8-16(17(13)22)33(30,31)28-11-3-1-4-12(9-11)32-15-6-2-5-14-18(15)27-19(29)26-14/h1-9,28H,(H2,26,27,29)
InChIKeyLVPVUHBLQIKNFN-UHFFFAOYSA-N
XLogP5.26
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.85
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide (CID 46228527) is 3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide is O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cc(C(F)(F)F)cc(Cl)c4F)c3)c2[nH]1.
What is the InChIKey of 3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LVPVUHBLQIKNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N3O4S/c21-13-7-10(20(23,24)25)8-16(17(13)22)33(30,31)28-11-3-1-4-12(9-11)32-15-6-2-5-14-18(15)27-19(29)26-14/h1-9,28H,(H2,26,27,29).
What are the key properties of 3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide?
3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 501.85 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46228527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).