(6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate

C19H15ClN2O4S — CID 52559434

IUPAC(6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate
SMILESO=C(OCc1ccc(Cl)nc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H15ClN2O4S/c20-18-11-6-14(12-21-18)13-26-19(23)15-7-9-17(10-8-15)27(24,25)22-16-4-2-1-3-5-16/h1-12,22H,13H2
InChIKeyHWWBBSIBDQISAP-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.89
Rot. Bonds6

About (6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate

(6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate (PubChem CID 52559434) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate
PubChem CID52559434
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Name(6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate
SMILESO=C(OCc1ccc(Cl)nc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H15ClN2O4S/c20-18-11-6-14(12-21-18)13-26-19(23)15-7-9-17(10-8-15)27(24,25)22-16-4-2-1-3-5-16/h1-12,22H,13H2
InChIKeyHWWBBSIBDQISAP-UHFFFAOYSA-N
XLogP3.89
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate (CID 52559434) is (6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate is O=C(OCc1ccc(Cl)nc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate?
The InChIKey is HWWBBSIBDQISAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c20-18-11-6-14(12-21-18)13-26-19(23)15-7-9-17(10-8-15)27(24,25)22-16-4-2-1-3-5-16/h1-12,22H,13H2.
What are the key properties of (6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate?
(6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate has a molecular weight of 402.86 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 4-(phenylsulfamoyl)benzoate is sourced from PubChem (CID 52559434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).