2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid

C23H23ClN2O7S — CID 171549254

About 2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid

2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid (PubChem CID 171549254) has the molecular formula C23H23ClN2O7S and a molecular weight of 506.96 g/mol. Its IUPAC name is 2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid
• PubChem CID: 171549254
• Molecular Formula: C23H23ClN2O7S
• Molecular Weight: 506.96 g/mol
• Exact Mass: 506.09
• IUPAC Name: 2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid
• SMILES: Cc1cc([C@@H](C)Oc2ccc(Cl)nc2S(N)(=O)=O)c2oc(C3(CC(=O)O)CC3)c(C)c(=O)c2c1
• InChI: InChI=1S/C23H23ClN2O7S/c1-11-8-14(13(3)32-16-4-5-17(24)26-22(16)34(25,30)31)20-15(9-11)19(29)12(2)21(33-20)23(6-7-23)10-18(27)28/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,27,28)(H2,25,30,31)/t13-/m1/s1
• InChIKey: VQWCDIXYPUFTSI-CYBMUJFWSA-N
• XLogP: 3.75
• TPSA: 149.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.96
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid (CID 171549254) is 2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2S(N)(=O)=O)c2oc(C3(CC(=O)O)CC3)c(C)c(=O)c2c1.

What is the InChIKey of 2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid?

The InChIKey is VQWCDIXYPUFTSI-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23ClN2O7S/c1-11-8-14(13(3)32-16-4-5-17(24)26-22(16)34(25,30)31)20-15(9-11)19(29)12(2)21(33-20)23(6-7-23)10-18(27)28/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,27,28)(H2,25,30,31)/t13-/m1/s1.

What are the key properties of 2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid?

2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid has a molecular weight of 506.96 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[8-[(1R)-1-[(6-chloro-2-sulfamoyl-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]cyclopropyl]acetic acid is sourced from PubChem (CID 171549254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).