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

C18H19Cl2N3O5S — CID 66975049

IUPAC6-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NC[C@@H]2CNCCO[C@H]2c2ccc(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)/t12-,17-/m0/s1
InChIKeyWMBHDADUPODMNN-SJCJKPOMSA-N
MW460.34 g/mol
LogP2.34
Rot. Bonds6

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

6-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid (PubChem CID 66975049) has the molecular formula C18H19Cl2N3O5S and a molecular weight of 460.34 g/mol. Its IUPAC name is 6-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid
PubChem CID66975049
Molecular FormulaC18H19Cl2N3O5S
Molecular Weight460.34 g/mol
Exact Mass459.04
IUPAC Name6-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NC[C@@H]2CNCCO[C@H]2c2ccc(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)/t12-,17-/m0/s1
InChIKeyWMBHDADUPODMNN-SJCJKPOMSA-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-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid (CID 66975049) is 6-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(S(=O)(=O)NC[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 6-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid?
The InChIKey is WMBHDADUPODMNN-SJCJKPOMSA-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)/t12-,17-/m0/s1.
What are the key properties of 6-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid?
6-[[(6S,7R)-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-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 66975049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).