[6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine

C20H17ClF2N2OS — CID 142260407

IUPAC[6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine
SMILESC=S(=O)(c1ccc(Cl)cc1)C(c1ccc(CN)cn1)c1cc(F)ccc1F
InChIInChI=1S/C20H17ClF2N2OS/c1-27(26,16-6-3-14(21)4-7-16)20(17-10-15(22)5-8-18(17)23)19-9-2-13(11-24)12-25-19/h2-10,12,20H,1,11,24H2
InChIKeyWLYVORZRKDBMIU-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.34
Rot. Bonds5

About [6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine

[6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine (PubChem CID 142260407) has the molecular formula C20H17ClF2N2OS and a molecular weight of 406.89 g/mol. Its IUPAC name is [6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine
PubChem CID142260407
Molecular FormulaC20H17ClF2N2OS
Molecular Weight406.89 g/mol
Exact Mass406.07
IUPAC Name[6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine
SMILESC=S(=O)(c1ccc(Cl)cc1)C(c1ccc(CN)cn1)c1cc(F)ccc1F
InChIInChI=1S/C20H17ClF2N2OS/c1-27(26,16-6-3-14(21)4-7-16)20(17-10-15(22)5-8-18(17)23)19-9-2-13(11-24)12-25-19/h2-10,12,20H,1,11,24H2
InChIKeyWLYVORZRKDBMIU-UHFFFAOYSA-N
XLogP4.34
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-[(dimethylsulfamoylamino)methyl]pyridine
CID 59750939
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-(piperidin-1-ylmethyl)pyridine
CID 23114800
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine
CID 23114561
6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide
CID 174500756
2-[(4-chlorophenyl)methylsulfonyl-(2,5-difluorophenyl)methyl]pyridine
CID 142980749
N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate
CID 23114844
N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide
CID 142980731
N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate
CID 23114568
[6-(2,5-difluorophenyl)-3-pyridinyl]methanamine
CID 83917580
[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluorophenyl]methanamine
CID 64697361
[2-[(4-chlorophenyl)sulfonylmethyl]-4-fluorophenyl]methanamine
CID 64763606
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-6-[(E)-2-pyridin-2-ylethenyl]pyridine
CID 23114544

Frequently Asked Questions

What is the IUPAC name of [6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine?
The IUPAC name of [6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine (CID 142260407) is [6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine.
What is the SMILES notation for [6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine?
The canonical SMILES for [6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine is C=S(=O)(c1ccc(Cl)cc1)C(c1ccc(CN)cn1)c1cc(F)ccc1F.
What is the InChIKey of [6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine?
The InChIKey is WLYVORZRKDBMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2OS/c1-27(26,16-6-3-14(21)4-7-16)20(17-10-15(22)5-8-18(17)23)19-9-2-13(11-24)12-25-19/h2-10,12,20H,1,11,24H2.
What are the key properties of [6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine?
[6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine has a molecular weight of 406.89 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-(2,5-difluorophenyl)methyl]-3-pyridinyl]methanamine is sourced from PubChem (CID 142260407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).