(6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

C21H19ClN2O5S — CID 31048298

IUPAC(6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3ccc(Cl)nc3)c2)cc1
InChIInChI=1S/C21H19ClN2O5S/c1-24(17-7-9-18(28-2)10-8-17)30(26,27)19-5-3-4-16(12-19)21(25)29-14-15-6-11-20(22)23-13-15/h3-13H,14H2,1-2H3
InChIKeyFWEBMDNJNYALSW-UHFFFAOYSA-N
MW446.91 g/mol
LogP3.93
Rot. Bonds7

About (6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

(6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 31048298) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID31048298
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name(6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3ccc(Cl)nc3)c2)cc1
InChIInChI=1S/C21H19ClN2O5S/c1-24(17-7-9-18(28-2)10-8-17)30(26,27)19-5-3-4-16(12-19)21(25)29-14-15-6-11-20(22)23-13-15/h3-13H,14H2,1-2H3
InChIKeyFWEBMDNJNYALSW-UHFFFAOYSA-N
XLogP3.93
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525
furan-2-ylmethyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2683151
(6-chloro-3-pyridinyl)methyl 6-methoxynaphthalene-2-carboxylate
CID 32810227
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2586329
(6-chloro-3-pyridinyl)methyl 3-(ethylsulfamoyl)benzoate
CID 30749513
(4-methylphenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577471
imidazo[1,2-a]pyridin-2-ylmethyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 55317319
propan-2-yl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18098378
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 16596864
(4-carbamoylphenyl)methyl 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 27347939
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-[3-(4-methoxyphenyl)propyl]benzamide
CID 55920679
N-[2-(4-chlorophenyl)ethyl]-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 27646633

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (CID 31048298) is (6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3ccc(Cl)nc3)c2)cc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is FWEBMDNJNYALSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-24(17-7-9-18(28-2)10-8-17)30(26,27)19-5-3-4-16(12-19)21(25)29-14-15-6-11-20(22)23-13-15/h3-13H,14H2,1-2H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
(6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 446.91 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 31048298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).