[3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate

C19H14Cl2N2O4S — CID 71905444

IUPAC[3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate
SMILESO=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2cnc(Cl)cc2Cl)c1
InChIInChI=1S/C19H14Cl2N2O4S/c20-16-10-18(21)22-12-17(16)28(25,26)27-15-8-4-7-14(9-15)19(24)23-11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24)
InChIKeyIHRJQUGXVXODFL-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.09
Rot. Bonds6

About [3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate

[3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate (PubChem CID 71905444) has the molecular formula C19H14Cl2N2O4S and a molecular weight of 437.30 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate
PubChem CID71905444
Molecular FormulaC19H14Cl2N2O4S
Molecular Weight437.30 g/mol
Exact Mass436.01
IUPAC Name[3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate
SMILESO=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2cnc(Cl)cc2Cl)c1
InChIInChI=1S/C19H14Cl2N2O4S/c20-16-10-18(21)22-12-17(16)28(25,26)27-15-8-4-7-14(9-15)19(24)23-11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24)
InChIKeyIHRJQUGXVXODFL-UHFFFAOYSA-N
XLogP4.09
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate
CID 31391254
[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate
CID 60538324
[3-(benzylcarbamoyl)phenyl] 5-bromothiophene-2-sulfonate
CID 32940714
N-benzyl-3-[2-(2-chlorophenoxy)ethoxy]benzamide
CID 7492331
[3-(benzylcarbamoyl)phenyl] 2,4-dioxo-1H-quinazoline-6-sulfonate
CID 55559997
3-(2-phenoxyethoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 17199628
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
3-[(2-chlorophenyl)methoxy]-N-(pyridin-4-ylmethyl)benzamide
CID 30155863
N-benzyl-3-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]oxybenzamide
CID 9253337
1-N-benzyl-3-N-(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109054182
N-benzyl-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzamide
CID 7492272
N-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylmethoxy)benzamide
CID 55772208

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate?
The IUPAC name of [3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate (CID 71905444) is [3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate.
What is the SMILES notation for [3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate?
The canonical SMILES for [3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate is O=C(NCc1ccccc1)c1cccc(OS(=O)(=O)c2cnc(Cl)cc2Cl)c1.
What is the InChIKey of [3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate?
The InChIKey is IHRJQUGXVXODFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4S/c20-16-10-18(21)22-12-17(16)28(25,26)27-15-8-4-7-14(9-15)19(24)23-11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24).
What are the key properties of [3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate?
[3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate has a molecular weight of 437.30 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)phenyl] 4,6-dichloropyridine-3-sulfonate is sourced from PubChem (CID 71905444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).