5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide

C23H22ClN3O5S — CID 171549245

IUPAC5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide
SMILESCc1cc(C(C)Oc2ccc(Cl)cc2S(N)(=O)=O)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C23H22ClN3O5S/c1-12-7-17(14(3)31-19-6-5-16(24)9-20(19)33(25,29)30)23-18(8-12)21(28)13(2)22(32-23)15-10-26-27(4)11-15/h5-11,14H,1-4H3,(H2,25,29,30)
InChIKeyCJPTVTYEBALWHW-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.25
Rot. Bonds5

About 5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide

5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide (PubChem CID 171549245) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is 5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide
PubChem CID171549245
Molecular FormulaC23H22ClN3O5S
Molecular Weight487.97 g/mol
Exact Mass487.10
IUPAC Name5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide
SMILESCc1cc(C(C)Oc2ccc(Cl)cc2S(N)(=O)=O)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C23H22ClN3O5S/c1-12-7-17(14(3)31-19-6-5-16(24)9-20(19)33(25,29)30)23-18(8-12)21(28)13(2)22(32-23)15-10-26-27(4)11-15/h5-11,14H,1-4H3,(H2,25,29,30)
InChIKeyCJPTVTYEBALWHW-UHFFFAOYSA-N
XLogP4.25
TPSA117.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide?
The IUPAC name of 5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide (CID 171549245) is 5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide is Cc1cc(C(C)Oc2ccc(Cl)cc2S(N)(=O)=O)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1.
What is the InChIKey of 5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide?
The InChIKey is CJPTVTYEBALWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c1-12-7-17(14(3)31-19-6-5-16(24)9-20(19)33(25,29)30)23-18(8-12)21(28)13(2)22(32-23)15-10-26-27(4)11-15/h5-11,14H,1-4H3,(H2,25,29,30).
What are the key properties of 5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide?
5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide has a molecular weight of 487.97 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide is sourced from PubChem (CID 171549245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).