1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one

C22H18Cl2FN3O5S — CID 157477006

IUPAC1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one
SMILES[C-]#[N+]c1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3[N+]#[C-])C[C@]2(O)CCC(=O)CCl)cc1F
InChIInChI=1S/C22H18Cl2FN3O5S/c1-26-18-5-4-16(10-17(18)25)33-21-12-28(13-22(21,30)8-7-15(29)11-23)34(31,32)20-6-3-14(24)9-19(20)27-2/h3-6,9-10,21,30H,7-8,11-13H2/t21-,22+/m0/s1
InChIKeyBVSDCDXRKPOGFD-FCHUYYIVSA-N
MW526.37 g/mol
LogP4.35
Rot. Bonds8

About 1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one

1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one (PubChem CID 157477006) has the molecular formula C22H18Cl2FN3O5S and a molecular weight of 526.37 g/mol. Its IUPAC name is 1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one.

Molecular Properties

Compound Name1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one
PubChem CID157477006
Molecular FormulaC22H18Cl2FN3O5S
Molecular Weight526.37 g/mol
Exact Mass525.03
IUPAC Name1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one
SMILES[C-]#[N+]c1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3[N+]#[C-])C[C@]2(O)CCC(=O)CCl)cc1F
InChIInChI=1S/C22H18Cl2FN3O5S/c1-26-18-5-4-16(10-17(18)25)33-21-12-28(13-22(21,30)8-7-15(29)11-23)34(31,32)20-6-3-14(24)9-19(20)27-2/h3-6,9-10,21,30H,7-8,11-13H2/t21-,22+/m0/s1
InChIKeyBVSDCDXRKPOGFD-FCHUYYIVSA-N
XLogP4.35
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 147784168
4-[(3S,4S)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367599
4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride
CID 175688867
5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300717
4-[(3S,4R)-1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367832
4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300740
5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378609
5-chloro-2-[(3R,4S)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300865
(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 158659023
4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300778
4-[(4S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(3-methylbutyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134378726
2-fluoro-4-[(4R)-4-hydroxy-4-(hydroxymethyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 134378319

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one?
The IUPAC name of 1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one (CID 157477006) is 1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one.
What is the SMILES notation for 1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one?
The canonical SMILES for 1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one is [C-]#[N+]c1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3[N+]#[C-])C[C@]2(O)CCC(=O)CCl)cc1F.
What is the InChIKey of 1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one?
The InChIKey is BVSDCDXRKPOGFD-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O5S/c1-26-18-5-4-16(10-17(18)25)33-21-12-28(13-22(21,30)8-7-15(29)11-23)34(31,32)20-6-3-14(24)9-19(20)27-2/h3-6,9-10,21,30H,7-8,11-13H2/t21-,22+/m0/s1.
What are the key properties of 1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one?
1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one has a molecular weight of 526.37 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one is sourced from PubChem (CID 157477006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).