5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid

C18H19Cl2N3O5S — CID 77244130

IUPAC5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCC2CNCCOC2c2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C18H19Cl2N3O5S/c19-14-3-1-11(7-15(14)20)17-12(8-21-5-6-28-17)9-23-29(26,27)13-2-4-16(18(24)25)22-10-13/h1-4,7,10,12,17,21,23H,5-6,8-9H2,(H,24,25)
InChIKeyGLSPVIDHYIGHTJ-UHFFFAOYSA-N
MW460.34 g/mol
LogP2.34
Rot. Bonds6

About 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid

5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid (PubChem CID 77244130) has the molecular formula C18H19Cl2N3O5S and a molecular weight of 460.34 g/mol. Its IUPAC name is 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid
PubChem CID77244130
Molecular FormulaC18H19Cl2N3O5S
Molecular Weight460.34 g/mol
Exact Mass459.04
IUPAC Name5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCC2CNCCOC2c2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C18H19Cl2N3O5S/c19-14-3-1-11(7-15(14)20)17-12(8-21-5-6-28-17)9-23-29(26,27)13-2-4-16(18(24)25)22-10-13/h1-4,7,10,12,17,21,23H,5-6,8-9H2,(H,24,25)
InChIKeyGLSPVIDHYIGHTJ-UHFFFAOYSA-N
XLogP2.34
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid 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 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid (CID 77244130) is 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(S(=O)(=O)NCC2CNCCOC2c2ccc(Cl)c(Cl)c2)cn1.
What is the InChIKey of 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid?
The InChIKey is GLSPVIDHYIGHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O5S/c19-14-3-1-11(7-15(14)20)17-12(8-21-5-6-28-17)9-23-29(26,27)13-2-4-16(18(24)25)22-10-13/h1-4,7,10,12,17,21,23H,5-6,8-9H2,(H,24,25).
What are the key properties of 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid?
5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid has a molecular weight of 460.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 77244130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).