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

C18H20Cl3N3O5S — CID 66975429

IUPAC5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cncc(S(=O)(=O)NC[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H19Cl2N3O5S.ClH/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);1H/t13-,17-;/m0./s1
InChIKeyGIUBTQUSPBBOMI-KYLFUZKPSA-N
MW496.80 g/mol
LogP2.76
Rot. Bonds6

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

5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride (PubChem CID 66975429) has the molecular formula C18H20Cl3N3O5S and a molecular weight of 496.80 g/mol. Its IUPAC name is 5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride
PubChem CID66975429
Molecular FormulaC18H20Cl3N3O5S
Molecular Weight496.80 g/mol
Exact Mass495.02
IUPAC Name5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cncc(S(=O)(=O)NC[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H19Cl2N3O5S.ClH/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);1H/t13-,17-;/m0./s1
InChIKeyGIUBTQUSPBBOMI-KYLFUZKPSA-N
XLogP2.76
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.80
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride (CID 66975429) is 5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1cncc(S(=O)(=O)NC[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is GIUBTQUSPBBOMI-KYLFUZKPSA-N. The full InChI is InChI=1S/C18H19Cl2N3O5S.ClH/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);1H/t13-,17-;/m0./s1.
What are the key properties of 5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride?
5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 496.80 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylsulfamoyl]pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 66975429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).