(2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C17H11ClF3N3O5S — CID 18343690

IUPAC(2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESC[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc3c(c2)=NC(=O)N=3)cc1Cl)C(F)(F)F
InChIInChI=1S/C17H11ClF3N3O5S/c1-16(27,17(19,20)21)14(25)22-11-4-2-8(6-10(11)18)30(28,29)9-3-5-12-13(7-9)24-15(26)23-12/h2-7,27H,1H3,(H,22,25)/t16-/m1/s1
InChIKeyVZHKPWWWBWYXGL-MRXNPFEDSA-N
MW461.81 g/mol
LogP1.80
Rot. Bonds4

About (2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

(2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 18343690) has the molecular formula C17H11ClF3N3O5S and a molecular weight of 461.81 g/mol. Its IUPAC name is (2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID18343690
Molecular FormulaC17H11ClF3N3O5S
Molecular Weight461.81 g/mol
Exact Mass461.01
IUPAC Name(2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESC[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc3c(c2)=NC(=O)N=3)cc1Cl)C(F)(F)F
InChIInChI=1S/C17H11ClF3N3O5S/c1-16(27,17(19,20)21)14(25)22-11-4-2-8(6-10(11)18)30(28,29)9-3-5-12-13(7-9)24-15(26)23-12/h2-7,27H,1H3,(H,22,25)/t16-/m1/s1
InChIKeyVZHKPWWWBWYXGL-MRXNPFEDSA-N
XLogP1.80
TPSA125.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.81
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-4-(4-methylphenyl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621269
N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 91432113
N-[2-chloro-4-(1H-imidazol-2-ylsulfonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621279
(2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 142647927
N-[2-chloro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621233
N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287435
N-[2-chloro-4-[2-(methanesulfonamido)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287296
4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-phenylbenzamide
CID 22287138
N-(2-chloro-4-propylsulfonylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287187
(2R)-N-[2-chloro-4-[methyl(propyl)sulfamoyl]phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 20610350
N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287160
(2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 23399162

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 18343690) is (2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc3c(c2)=NC(=O)N=3)cc1Cl)C(F)(F)F.
What is the InChIKey of (2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is VZHKPWWWBWYXGL-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H11ClF3N3O5S/c1-16(27,17(19,20)21)14(25)22-11-4-2-8(6-10(11)18)30(28,29)9-3-5-12-13(7-9)24-15(26)23-12/h2-7,27H,1H3,(H,22,25)/t16-/m1/s1.
What are the key properties of (2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
(2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 461.81 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 18343690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).