4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine

C19H18ClFN4O2S2 — CID 174161472

IUPAC4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine
SMILESCNS(=O)(=O)Nc1nccc(Cc2cncc(Sc3ccc(Cl)cc3)c2C)c1F
InChIInChI=1S/C19H18ClFN4O2S2/c1-12-14(10-23-11-17(12)28-16-5-3-15(20)4-6-16)9-13-7-8-24-19(18(13)21)25-29(26,27)22-2/h3-8,10-11,22H,9H2,1-2H3,(H,24,25)
InChIKeyAINIWSNXWFWOQI-UHFFFAOYSA-N
MW452.96 g/mol
LogP4.20
Rot. Bonds7

About 4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine

4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine (PubChem CID 174161472) has the molecular formula C19H18ClFN4O2S2 and a molecular weight of 452.96 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine
PubChem CID174161472
Molecular FormulaC19H18ClFN4O2S2
Molecular Weight452.96 g/mol
Exact Mass452.05
IUPAC Name4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine
SMILESCNS(=O)(=O)Nc1nccc(Cc2cncc(Sc3ccc(Cl)cc3)c2C)c1F
InChIInChI=1S/C19H18ClFN4O2S2/c1-12-14(10-23-11-17(12)28-16-5-3-15(20)4-6-16)9-13-7-8-24-19(18(13)21)25-29(26,27)22-2/h3-8,10-11,22H,9H2,1-2H3,(H,24,25)
InChIKeyAINIWSNXWFWOQI-UHFFFAOYSA-N
XLogP4.20
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine?
The IUPAC name of 4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine (CID 174161472) is 4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine?
The canonical SMILES for 4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine is CNS(=O)(=O)Nc1nccc(Cc2cncc(Sc3ccc(Cl)cc3)c2C)c1F.
What is the InChIKey of 4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine?
The InChIKey is AINIWSNXWFWOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2S2/c1-12-14(10-23-11-17(12)28-16-5-3-15(20)4-6-16)9-13-7-8-24-19(18(13)21)25-29(26,27)22-2/h3-8,10-11,22H,9H2,1-2H3,(H,24,25).
What are the key properties of 4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine?
4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine has a molecular weight of 452.96 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)sulfanyl-4-methyl-3-pyridinyl]methyl]-3-fluoro-N-(methylsulfamoyl)pyridin-2-amine is sourced from PubChem (CID 174161472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).