methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate

C22H22ClNO5S — CID 102266899

IUPACmethyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate
SMILESC=C(C(C)=O)[C@H]1c2ccc(Cl)cc2[C@@H](CC(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H22ClNO5S/c1-13-5-8-17(9-6-13)30(27,28)24-20(12-21(26)29-4)19-11-16(23)7-10-18(19)22(24)14(2)15(3)25/h5-11,20,22H,2,12H2,1,3-4H3/t20-,22+/m1/s1
InChIKeyWTKXWLMORRHCRX-IRLDBZIGSA-N
MW447.94 g/mol
LogP4.14
Rot. Bonds6

About methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate

methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate (PubChem CID 102266899) has the molecular formula C22H22ClNO5S and a molecular weight of 447.94 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate
PubChem CID102266899
Molecular FormulaC22H22ClNO5S
Molecular Weight447.94 g/mol
Exact Mass447.09
IUPAC Namemethyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate
SMILESC=C(C(C)=O)[C@H]1c2ccc(Cl)cc2[C@@H](CC(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H22ClNO5S/c1-13-5-8-17(9-6-13)30(27,28)24-20(12-21(26)29-4)19-11-16(23)7-10-18(19)22(24)14(2)15(3)25/h5-11,20,22H,2,12H2,1,3-4H3/t20-,22+/m1/s1
InChIKeyWTKXWLMORRHCRX-IRLDBZIGSA-N
XLogP4.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate (CID 102266899) is methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate is C=C(C(C)=O)[C@H]1c2ccc(Cl)cc2[C@@H](CC(=O)OC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate?
The InChIKey is WTKXWLMORRHCRX-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H22ClNO5S/c1-13-5-8-17(9-6-13)30(27,28)24-20(12-21(26)29-4)19-11-16(23)7-10-18(19)22(24)14(2)15(3)25/h5-11,20,22H,2,12H2,1,3-4H3/t20-,22+/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate?
methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate has a molecular weight of 447.94 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-6-chloro-2-(4-methylphenyl)sulfonyl-3-(3-oxobut-1-en-2-yl)-1,3-dihydroisoindol-1-yl]acetate is sourced from PubChem (CID 102266899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).