(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone

C24H29NO5S — CID 11647944

IUPAC(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1
InChIInChI=1S/C24H29NO5S/c1-16(2)30-23-7-6-21(31(3,27)28)13-22(23)24(26)25-14-19-5-4-18(12-20(19)15-25)17-8-10-29-11-9-17/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3
InChIKeySPASPLFBANPFIF-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.93
Rot. Bonds5

About (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone

(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 11647944) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID11647944
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1
InChIInChI=1S/C24H29NO5S/c1-16(2)30-23-7-6-21(31(3,27)28)13-22(23)24(26)25-14-19-5-4-18(12-20(19)15-25)17-8-10-29-11-9-17/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3
InChIKeySPASPLFBANPFIF-UHFFFAOYSA-N
XLogP3.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Trotabresib
CID 118021883
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(5-(trifluoromethyl)isoindolin-2-yl)methanone
CID 11540267
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(5-phenylisoindolin-2-yl)methanone
CID 11569401
Methanone, (1,3-dihydro-5-(tetrahydro-2H-pyran-4-yl)-2H-isoindol-2-yl)(5-(methylsulfonyl)-2-((1S)-2,2,2-trifluoro-1-methylethoxy)phenyl)-
CID 11641798
(S)-2-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl)isoindoline-4-carbonitrile
CID 53317462
(S)-(5-methoxyisoindolin-2-yl)(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)methanone
CID 53318583
(5-(methylsulfonyl)-2-((S)-1,1,1-trifluoropropan-2-yloxy)phenyl)(5-(tetrahydro-2H-pyran-2-yl)isoindolin-2-yl)methanone
CID 53322576
(5-(methylsulfonyl)-2-(3,3,3-trifluoropropoxy)phenyl)(5-(tetrahydro-2H-pyran-4-yl)isoindolin-2-yl)methanone
CID 53325154
(S)-(5-chloroisoindolin-2-yl)(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)methanone
CID 53319905
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
CID 156013408
(S)-(4-methoxyisoindolin-2-yl)(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)methanone
CID 53321255
(S)-(4-methylisoindolin-2-yl)(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)methanone
CID 53326451

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone (CID 11647944) is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1.
What is the InChIKey of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is SPASPLFBANPFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-16(2)30-23-7-6-21(31(3,27)28)13-22(23)24(26)25-14-19-5-4-18(12-20(19)15-25)17-8-10-29-11-9-17/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3.
What are the key properties of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone?
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 443.57 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 11647944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).