3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine

C21H19ClN3O3S- — CID 69181284

IUPAC3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine
SMILESO=C(NCc1cccnc1)c1ccc(N(CCc2ccccc2Cl)S(=O)[O-])cc1
InChIInChI=1S/C21H20ClN3O3S/c22-20-6-2-1-5-17(20)11-13-25(29(27)28)19-9-7-18(8-10-19)21(26)24-15-16-4-3-12-23-14-16/h1-10,12,14H,11,13,15H2,(H,24,26)(H,27,28)/p-1
InChIKeyHBEJCLFBOGLHJI-UHFFFAOYSA-M
MW428.92 g/mol
LogP3.51
Rot. Bonds8

About 3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine

3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine (PubChem CID 69181284) has the molecular formula C21H19ClN3O3S- and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine.

Molecular Properties

Compound Name3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine
PubChem CID69181284
Molecular FormulaC21H19ClN3O3S-
Molecular Weight428.92 g/mol
Exact Mass428.08
IUPAC Name3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine
SMILESO=C(NCc1cccnc1)c1ccc(N(CCc2ccccc2Cl)S(=O)[O-])cc1
InChIInChI=1S/C21H20ClN3O3S/c22-20-6-2-1-5-17(20)11-13-25(29(27)28)19-9-7-18(8-10-19)21(26)24-15-16-4-3-12-23-14-16/h1-10,12,14H,11,13,15H2,(H,24,26)(H,27,28)/p-1
InChIKeyHBEJCLFBOGLHJI-UHFFFAOYSA-M
XLogP3.51
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene
CID 69183545
N'-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 44998655
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine
CID 175218398
4-chloro-3-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)benzamide
CID 58791127
4-[4-[2-hydroxyethyl(propanoyl)amino]phenyl]-N-(pyridin-3-ylmethyl)benzamide
CID 147449748
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 4801676
4-[4-[ethyl(propanoyl)amino]phenyl]-N-(pyridin-3-ylmethyl)benzamide
CID 153360723
3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine
CID 175220185
3-[(2-chlorophenyl)methyl]-2-propyl-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 54266313
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine?
The IUPAC name of 3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine (CID 69181284) is 3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine.
What is the SMILES notation for 3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine?
The canonical SMILES for 3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine is O=C(NCc1cccnc1)c1ccc(N(CCc2ccccc2Cl)S(=O)[O-])cc1.
What is the InChIKey of 3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine?
The InChIKey is HBEJCLFBOGLHJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20ClN3O3S/c22-20-6-2-1-5-17(20)11-13-25(29(27)28)19-9-7-18(8-10-19)21(26)24-15-16-4-3-12-23-14-16/h1-10,12,14H,11,13,15H2,(H,24,26)(H,27,28)/p-1.
What are the key properties of 3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine?
3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine has a molecular weight of 428.92 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[2-(2-chlorophenyl)ethyl-sulfinatoamino]benzoyl]amino]methyl]pyridine is sourced from PubChem (CID 69181284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).