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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).