6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide

C24H25ClN4O6S2 — CID 171549020

IUPAC6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide
SMILESCc1cc(C(C)Oc2ccc(Cl)nc2S(N)(=O)=O)c2oc(-c3cnn(CCS(C)=O)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H25ClN4O6S2/c1-13-9-17(15(3)34-19-5-6-20(25)28-24(19)37(26,32)33)23-18(10-13)21(30)14(2)22(35-23)16-11-27-29(12-16)7-8-36(4)31/h5-6,9-12,15H,7-8H2,1-4H3,(H2,26,32,33)
InChIKeyPVXBHGISPBBBLL-UHFFFAOYSA-N
MW565.07 g/mol
LogP3.49
Rot. Bonds8

About 6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide

6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide (PubChem CID 171549020) has the molecular formula C24H25ClN4O6S2 and a molecular weight of 565.07 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide
PubChem CID171549020
Molecular FormulaC24H25ClN4O6S2
Molecular Weight565.07 g/mol
Exact Mass564.09
IUPAC Name6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide
SMILESCc1cc(C(C)Oc2ccc(Cl)nc2S(N)(=O)=O)c2oc(-c3cnn(CCS(C)=O)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H25ClN4O6S2/c1-13-9-17(15(3)34-19-5-6-20(25)28-24(19)37(26,32)33)23-18(10-13)21(30)14(2)22(35-23)16-11-27-29(12-16)7-8-36(4)31/h5-6,9-12,15H,7-8H2,1-4H3,(H2,26,32,33)
InChIKeyPVXBHGISPBBBLL-UHFFFAOYSA-N
XLogP3.49
TPSA147.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.07
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide?
The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide (CID 171549020) is 6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide.
What is the SMILES notation for 6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide?
The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide is Cc1cc(C(C)Oc2ccc(Cl)nc2S(N)(=O)=O)c2oc(-c3cnn(CCS(C)=O)c3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide?
The InChIKey is PVXBHGISPBBBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O6S2/c1-13-9-17(15(3)34-19-5-6-20(25)28-24(19)37(26,32)33)23-18(10-13)21(30)14(2)22(35-23)16-11-27-29(12-16)7-8-36(4)31/h5-6,9-12,15H,7-8H2,1-4H3,(H2,26,32,33).
What are the key properties of 6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide?
6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide has a molecular weight of 565.07 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide is sourced from PubChem (CID 171549020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).