N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C18H17ClF3NO7S2 — CID 22287160

IUPACN-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)CCO)cc1Cl)C(F)(F)F
InChIInChI=1S/C18H17ClF3NO7S2/c1-17(26,18(20,21)22)16(25)23-13-7-6-11(10-12(13)19)32(29,30)15-5-3-2-4-14(15)31(27,28)9-8-24/h2-7,10,24,26H,8-9H2,1H3,(H,23,25)
InChIKeyNWHSOZRCIOGCIJ-UHFFFAOYSA-N
MW515.92 g/mol
LogP2.19
Rot. Bonds7

About N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 22287160) has the molecular formula C18H17ClF3NO7S2 and a molecular weight of 515.92 g/mol. Its IUPAC name is N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID22287160
Molecular FormulaC18H17ClF3NO7S2
Molecular Weight515.92 g/mol
Exact Mass515.01
IUPAC NameN-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)CCO)cc1Cl)C(F)(F)F
InChIInChI=1S/C18H17ClF3NO7S2/c1-17(26,18(20,21)22)16(25)23-13-7-6-11(10-12(13)19)32(29,30)15-5-3-2-4-14(15)31(27,28)9-8-24/h2-7,10,24,26H,8-9H2,1H3,(H,23,25)
InChIKeyNWHSOZRCIOGCIJ-UHFFFAOYSA-N
XLogP2.19
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.92
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 22287131
N-[2-chloro-4-[2-(methanesulfonamido)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287296
N-(2-chloro-4-propylsulfonylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287187
N-[2-chloro-4-(4-methylphenyl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621269
N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287435
4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-phenylbenzamide
CID 22287138
N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 91432113
N-[2-chloro-4-(2-hydroxyethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 174444785
N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonylbenzamide
CID 18758712
(2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 18343690
N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287474
(2R)-N-[2-chloro-4-[ethyl(phenyl)sulfamoyl]phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 20610347

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 22287160) is N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)CCO)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is NWHSOZRCIOGCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO7S2/c1-17(26,18(20,21)22)16(25)23-13-7-6-11(10-12(13)19)32(29,30)15-5-3-2-4-14(15)31(27,28)9-8-24/h2-7,10,24,26H,8-9H2,1H3,(H,23,25).
What are the key properties of N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 515.92 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[2-(2-hydroxyethylsulfonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 22287160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).