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

C18H19Cl2N3O5S — CID 77243764

IUPAC6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCC2CNCCOC2c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H19Cl2N3O5S/c19-13-5-4-11(8-14(13)20)17-12(9-21-6-7-28-17)10-22-29(26,27)16-3-1-2-15(23-16)18(24)25/h1-5,8,12,17,21-22H,6-7,9-10H2,(H,24,25)
InChIKeyWMBHDADUPODMNN-UHFFFAOYSA-N
MW460.34 g/mol
LogP2.34
Rot. Bonds6

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

6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid (PubChem CID 77243764) has the molecular formula C18H19Cl2N3O5S and a molecular weight of 460.34 g/mol. Its IUPAC name is 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid
PubChem CID77243764
Molecular FormulaC18H19Cl2N3O5S
Molecular Weight460.34 g/mol
Exact Mass459.04
IUPAC Name6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCC2CNCCOC2c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H19Cl2N3O5S/c19-13-5-4-11(8-14(13)20)17-12(9-21-6-7-28-17)10-22-29(26,27)16-3-1-2-15(23-16)18(24)25/h1-5,8,12,17,21-22H,6-7,9-10H2,(H,24,25)
InChIKeyWMBHDADUPODMNN-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 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid (CID 77243764) is 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(S(=O)(=O)NCC2CNCCOC2c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid?
The InChIKey is WMBHDADUPODMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O5S/c19-13-5-4-11(8-14(13)20)17-12(9-21-6-7-28-17)10-22-29(26,27)16-3-1-2-15(23-16)18(24)25/h1-5,8,12,17,21-22H,6-7,9-10H2,(H,24,25).
What are the key properties of 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid?
6-[[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 6-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 77243764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).