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

C18H19Cl2N3O5S — CID 77243936

IUPAC5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(S(=O)(=O)NCC2CNCCOC2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H19Cl2N3O5S/c19-15-2-1-11(6-16(15)20)17-13(8-21-3-4-28-17)9-23-29(26,27)14-5-12(18(24)25)7-22-10-14/h1-2,5-7,10,13,17,21,23H,3-4,8-9H2,(H,24,25)
InChIKeyXDIBQZGSJLBUAM-UHFFFAOYSA-N
MW460.34 g/mol
LogP2.34
Rot. Bonds6

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

5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid (PubChem CID 77243936) 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-3-carboxylic acid.

Molecular Properties

Compound Name5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid
PubChem CID77243936
Molecular FormulaC18H19Cl2N3O5S
Molecular Weight460.34 g/mol
Exact Mass459.04
IUPAC Name5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(S(=O)(=O)NCC2CNCCOC2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H19Cl2N3O5S/c19-15-2-1-11(6-16(15)20)17-13(8-21-3-4-28-17)9-23-29(26,27)14-5-12(18(24)25)7-22-10-14/h1-2,5-7,10,13,17,21,23H,3-4,8-9H2,(H,24,25)
InChIKeyXDIBQZGSJLBUAM-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

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid (CID 77243936) is 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(S(=O)(=O)NCC2CNCCOC2c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid?
The InChIKey is XDIBQZGSJLBUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O5S/c19-15-2-1-11(6-16(15)20)17-13(8-21-3-4-28-17)9-23-29(26,27)14-5-12(18(24)25)7-22-10-14/h1-2,5-7,10,13,17,21,23H,3-4,8-9H2,(H,24,25).
What are the key properties of 5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid?
5-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-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-3-carboxylic acid is sourced from PubChem (CID 77243936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).