[1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone

C24H21ClN2O5S2 — CID 17384474

IUPAC[1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone
SMILESCCS(=O)(=O)c1c(S(=O)(=O)CC)c2cc(-c3ccncc3)ccn2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O5S2/c1-3-33(29,30)23-20-15-18(16-9-12-26-13-10-16)11-14-27(20)21(24(23)34(31,32)4-2)22(28)17-5-7-19(25)8-6-17/h5-15H,3-4H2,1-2H3
InChIKeyKSZKRXMRANRDRR-UHFFFAOYSA-N
MW517.03 g/mol
LogP4.47
Rot. Bonds7

About [1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone

[1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone (PubChem CID 17384474) has the molecular formula C24H21ClN2O5S2 and a molecular weight of 517.03 g/mol. Its IUPAC name is [1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone
PubChem CID17384474
Molecular FormulaC24H21ClN2O5S2
Molecular Weight517.03 g/mol
Exact Mass516.06
IUPAC Name[1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone
SMILESCCS(=O)(=O)c1c(S(=O)(=O)CC)c2cc(-c3ccncc3)ccn2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O5S2/c1-3-33(29,30)23-20-15-18(16-9-12-26-13-10-16)11-14-27(20)21(24(23)34(31,32)4-2)22(28)17-5-7-19(25)8-6-17/h5-15H,3-4H2,1-2H3
InChIKeyKSZKRXMRANRDRR-UHFFFAOYSA-N
XLogP4.47
TPSA102.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone (CID 17384474) is [1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone is CCS(=O)(=O)c1c(S(=O)(=O)CC)c2cc(-c3ccncc3)ccn2c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is KSZKRXMRANRDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5S2/c1-3-33(29,30)23-20-15-18(16-9-12-26-13-10-16)11-14-27(20)21(24(23)34(31,32)4-2)22(28)17-5-7-19(25)8-6-17/h5-15H,3-4H2,1-2H3.
What are the key properties of [1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone?
[1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 517.03 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(ethylsulfonyl)-7-pyridin-4-ylindolizin-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 17384474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).