N-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide

C24H27FN2O3S — CID 166035095

IUPACN-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](C)NS(=O)C(C)(C)C)c2oc(N3Cc4ccc(F)cc4C3)cc(=O)c2c1
InChIInChI=1S/C24H27FN2O3S/c1-14-8-19(15(2)26-31(29)24(3,4)5)23-20(9-14)21(28)11-22(30-23)27-12-16-6-7-18(25)10-17(16)13-27/h6-11,15,26H,12-13H2,1-5H3/t15-,31?/m1/s1
InChIKeyZJZWTOMSOSYZFI-ABLSDCBGSA-N
MW442.56 g/mol
LogP4.87
Rot. Bonds4

About N-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 166035095) has the molecular formula C24H27FN2O3S and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID166035095
Molecular FormulaC24H27FN2O3S
Molecular Weight442.56 g/mol
Exact Mass442.17
IUPAC NameN-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](C)NS(=O)C(C)(C)C)c2oc(N3Cc4ccc(F)cc4C3)cc(=O)c2c1
InChIInChI=1S/C24H27FN2O3S/c1-14-8-19(15(2)26-31(29)24(3,4)5)23-20(9-14)21(28)11-22(30-23)27-12-16-6-7-18(25)10-17(16)13-27/h6-11,15,26H,12-13H2,1-5H3/t15-,31?/m1/s1
InChIKeyZJZWTOMSOSYZFI-ABLSDCBGSA-N
XLogP4.87
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 166035095) is N-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide is Cc1cc([C@@H](C)NS(=O)C(C)(C)C)c2oc(N3Cc4ccc(F)cc4C3)cc(=O)c2c1.
What is the InChIKey of N-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ZJZWTOMSOSYZFI-ABLSDCBGSA-N. The full InChI is InChI=1S/C24H27FN2O3S/c1-14-8-19(15(2)26-31(29)24(3,4)5)23-20(9-14)21(28)11-22(30-23)27-12-16-6-7-18(25)10-17(16)13-27/h6-11,15,26H,12-13H2,1-5H3/t15-,31?/m1/s1.
What are the key properties of N-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 442.56 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166035095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).