[3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate

C18H15ClN2O5S2 — CID 140996109

IUPAC[3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccnc(-c2cccnc2)c1-c1cc(Cl)cc(S(C)(=O)=O)c1
InChIInChI=1S/C18H15ClN2O5S2/c1-27(22,23)15-9-13(8-14(19)10-15)17-16(26-28(2,24)25)5-7-21-18(17)12-4-3-6-20-11-12/h3-11H,1-2H3
InChIKeyXVNKUHWNZTVMOC-UHFFFAOYSA-N
MW438.91 g/mol
LogP3.21
Rot. Bonds5

About [3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate

[3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate (PubChem CID 140996109) has the molecular formula C18H15ClN2O5S2 and a molecular weight of 438.91 g/mol. Its IUPAC name is [3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate.

Molecular Properties

Compound Name[3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate
PubChem CID140996109
Molecular FormulaC18H15ClN2O5S2
Molecular Weight438.91 g/mol
Exact Mass438.01
IUPAC Name[3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccnc(-c2cccnc2)c1-c1cc(Cl)cc(S(C)(=O)=O)c1
InChIInChI=1S/C18H15ClN2O5S2/c1-27(22,23)15-9-13(8-14(19)10-15)17-16(26-28(2,24)25)5-7-21-18(17)12-4-3-6-20-11-12/h3-11H,1-2H3
InChIKeyXVNKUHWNZTVMOC-UHFFFAOYSA-N
XLogP3.21
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate 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 [3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate?
The IUPAC name of [3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate (CID 140996109) is [3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate.
What is the SMILES notation for [3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate?
The canonical SMILES for [3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate is CS(=O)(=O)Oc1ccnc(-c2cccnc2)c1-c1cc(Cl)cc(S(C)(=O)=O)c1.
What is the InChIKey of [3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate?
The InChIKey is XVNKUHWNZTVMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5S2/c1-27(22,23)15-9-13(8-14(19)10-15)17-16(26-28(2,24)25)5-7-21-18(17)12-4-3-6-20-11-12/h3-11H,1-2H3.
What are the key properties of [3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate?
[3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate has a molecular weight of 438.91 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate is sourced from PubChem (CID 140996109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).