1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile

C17H16Cl2FN3O5S — CID 142309627

IUPAC1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)cc1F.O=S(=O)(c1ccc(Cl)nc1Cl)N1CCC(O)(CO)C1
InChIInChI=1S/C10H12Cl2N2O4S.C7H4FNO/c11-8-2-1-7(9(12)13-8)19(17,18)14-4-3-10(16,5-14)6-15;8-7-3-6(10)2-1-5(7)4-9/h1-2,15-16H,3-6H2;1-3,10H
InChIKeyMXZQHNKFQGMKBM-UHFFFAOYSA-N
MW464.30 g/mol
LogP1.91
Rot. Bonds3

About 1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile

1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile (PubChem CID 142309627) has the molecular formula C17H16Cl2FN3O5S and a molecular weight of 464.30 g/mol. Its IUPAC name is 1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile.

Molecular Properties

Compound Name1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile
PubChem CID142309627
Molecular FormulaC17H16Cl2FN3O5S
Molecular Weight464.30 g/mol
Exact Mass463.02
IUPAC Name1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)cc1F.O=S(=O)(c1ccc(Cl)nc1Cl)N1CCC(O)(CO)C1
InChIInChI=1S/C10H12Cl2N2O4S.C7H4FNO/c11-8-2-1-7(9(12)13-8)19(17,18)14-4-3-10(16,5-14)6-15;8-7-3-6(10)2-1-5(7)4-9/h1-2,15-16H,3-6H2;1-3,10H
InChIKeyMXZQHNKFQGMKBM-UHFFFAOYSA-N
XLogP1.91
TPSA134.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(3S,4R)-1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367832
2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile
CID 142309461
4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300740
5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile
CID 142309508
4-[(3S,4S)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367599
5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol
CID 142309644
1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
CID 142309567
(3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467274
4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride
CID 175688867
2-fluoro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 103871431
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile?
The IUPAC name of 1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile (CID 142309627) is 1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile.
What is the SMILES notation for 1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile?
The canonical SMILES for 1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile is N#Cc1ccc(O)cc1F.O=S(=O)(c1ccc(Cl)nc1Cl)N1CCC(O)(CO)C1.
What is the InChIKey of 1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile?
The InChIKey is MXZQHNKFQGMKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O4S.C7H4FNO/c11-8-2-1-7(9(12)13-8)19(17,18)14-4-3-10(16,5-14)6-15;8-7-3-6(10)2-1-5(7)4-9/h1-2,15-16H,3-6H2;1-3,10H.
What are the key properties of 1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile?
1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile has a molecular weight of 464.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile is sourced from PubChem (CID 142309627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).