2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide

C16H15F10NO4S3 — CID 155555133

IUPAC2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide
SMILESCC(O)(CS(=O)(=O)c1ccc(S(F)(F)(F)(F)F)cc1)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C16H15F10NO4S3/c1-16(29,15(28)27-11-2-6-13(7-3-11)33(17,18,19,20)21)10-32(30,31)12-4-8-14(9-5-12)34(22,23,24,25)26/h2-9,29H,10H2,1H3,(H,27,28)
InChIKeyBMLVIYSRSZAGAT-UHFFFAOYSA-N
MW571.48 g/mol
LogP7.16
Rot. Bonds7

About 2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide

2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide (PubChem CID 155555133) has the molecular formula C16H15F10NO4S3 and a molecular weight of 571.48 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide
PubChem CID155555133
Molecular FormulaC16H15F10NO4S3
Molecular Weight571.48 g/mol
Exact Mass571.00
IUPAC Name2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide
SMILESCC(O)(CS(=O)(=O)c1ccc(S(F)(F)(F)(F)F)cc1)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C16H15F10NO4S3/c1-16(29,15(28)27-11-2-6-13(7-3-11)33(17,18,19,20)21)10-32(30,31)12-4-8-14(9-5-12)34(22,23,24,25)26/h2-9,29H,10H2,1H3,(H,27,28)
InChIKeyBMLVIYSRSZAGAT-UHFFFAOYSA-N
XLogP7.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide
CID 166441361
2-hydroxy-2-methyl-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide
CID 155563219
2-hydroxy-2-methyl-3-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide
CID 155532276
2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide
CID 155519566
2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide
CID 177287967
(2S)-N-(4-chlorophenyl)-3-(3-chlorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CID 1476404
2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3512423
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122661353
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide
CID 155518740
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-prop-1-en-2-ylphenyl)sulfonylpropanamide
CID 174315383

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide?
The IUPAC name of 2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide (CID 155555133) is 2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide?
The canonical SMILES for 2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide is CC(O)(CS(=O)(=O)c1ccc(S(F)(F)(F)(F)F)cc1)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide?
The InChIKey is BMLVIYSRSZAGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F10NO4S3/c1-16(29,15(28)27-11-2-6-13(7-3-11)33(17,18,19,20)21)10-32(30,31)12-4-8-14(9-5-12)34(22,23,24,25)26/h2-9,29H,10H2,1H3,(H,27,28).
What are the key properties of 2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide?
2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide has a molecular weight of 571.48 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 155555133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).