(3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol

C18H16Cl2F3NO6S2 — CID 162607576

IUPAC(3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C[C@@]1(O)CO
InChIInChI=1S/C18H16Cl2F3NO6S2/c19-12-2-4-13(5-3-12)31(27,28)16-8-24(9-17(16,26)10-25)32(29,30)15-6-1-11(7-14(15)20)18(21,22)23/h1-7,16,25-26H,8-10H2/t16?,17-/m1/s1
InChIKeyAEIKJQLTWFSJIE-ZYMOGRSISA-N
MW534.36 g/mol
LogP2.58
Rot. Bonds5

About (3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol

(3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 162607576) has the molecular formula C18H16Cl2F3NO6S2 and a molecular weight of 534.36 g/mol. Its IUPAC name is (3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID162607576
Molecular FormulaC18H16Cl2F3NO6S2
Molecular Weight534.36 g/mol
Exact Mass532.97
IUPAC Name(3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(Cl)cc1)C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C[C@@]1(O)CO
InChIInChI=1S/C18H16Cl2F3NO6S2/c19-12-2-4-13(5-3-12)31(27,28)16-8-24(9-17(16,26)10-25)32(29,30)15-6-1-11(7-14(15)20)18(21,22)23/h1-7,16,25-26H,8-10H2/t16?,17-/m1/s1
InChIKeyAEIKJQLTWFSJIE-ZYMOGRSISA-N
XLogP2.58
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 157378567
(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 158659023
(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
CID 160754911
2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 134374909
(3R,4S)-1-(2-chloro-4-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 158136867
(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104156
(3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 158797724
2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 156567122
(3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 147784168
2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 134378470
2-fluoro-4-[(4R)-4-hydroxy-4-(hydroxymethyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 134378319
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile
CID 139300801

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol (CID 162607576) is (3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol is O=S(=O)(c1ccc(Cl)cc1)C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C[C@@]1(O)CO.
What is the InChIKey of (3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is AEIKJQLTWFSJIE-ZYMOGRSISA-N. The full InChI is InChI=1S/C18H16Cl2F3NO6S2/c19-12-2-4-13(5-3-12)31(27,28)16-8-24(9-17(16,26)10-25)32(29,30)15-6-1-11(7-14(15)20)18(21,22)23/h1-7,16,25-26H,8-10H2/t16?,17-/m1/s1.
What are the key properties of (3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol?
(3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 534.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 162607576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).