(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol

C19H16ClF3N2O6S2 — CID 157378567

IUPAC(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
SMILES[C-]#[N+]c1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@]2(O)CO)cc1
InChIInChI=1S/C19H16ClF3N2O6S2/c1-24-13-3-5-14(6-4-13)32(28,29)17-9-25(10-18(17,27)11-26)33(30,31)16-7-2-12(8-15(16)20)19(21,22)23/h2-8,17,26-27H,9-11H2/t17-,18-/m0/s1
InChIKeyBKPJIWCNXYGGCI-ROUUACIJSA-N
MW524.93 g/mol
LogP2.48
Rot. Bonds5

About (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol

(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol (PubChem CID 157378567) has the molecular formula C19H16ClF3N2O6S2 and a molecular weight of 524.93 g/mol. Its IUPAC name is (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
PubChem CID157378567
Molecular FormulaC19H16ClF3N2O6S2
Molecular Weight524.93 g/mol
Exact Mass524.01
IUPAC Name(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
SMILES[C-]#[N+]c1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@]2(O)CO)cc1
InChIInChI=1S/C19H16ClF3N2O6S2/c1-24-13-3-5-14(6-4-13)32(28,29)17-9-25(10-18(17,27)11-26)33(30,31)16-7-2-12(8-15(16)20)19(21,22)23/h2-8,17,26-27H,9-11H2/t17-,18-/m0/s1
InChIKeyBKPJIWCNXYGGCI-ROUUACIJSA-N
XLogP2.48
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.93
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
CID 162607576
(3R,4S)-1-(2-chloro-4-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 158136867
(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
(3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 158797724
2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 134374909
(3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 147784168
(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104156
2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 156567122
2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 134378470
5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378374
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazetidin-3-ol
CID 63105321

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol (CID 157378567) is (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol is [C-]#[N+]c1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@]2(O)CO)cc1.
What is the InChIKey of (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is BKPJIWCNXYGGCI-ROUUACIJSA-N. The full InChI is InChI=1S/C19H16ClF3N2O6S2/c1-24-13-3-5-14(6-4-13)32(28,29)17-9-25(10-18(17,27)11-26)33(30,31)16-7-2-12(8-15(16)20)19(21,22)23/h2-8,17,26-27H,9-11H2/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol?
(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 524.93 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 157378567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).