methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate

C20H25NO4S — CID 135005502

IUPACmethyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate
SMILESCOC(=O)C1=C(C(C)C)C=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2C1
InChIInChI=1S/C20H25NO4S/c1-13(2)18-9-15-11-21(12-16(15)10-19(18)20(22)25-4)26(23,24)17-7-5-14(3)6-8-17/h5-9,13,16H,10-12H2,1-4H3
InChIKeyHIGSJRWHTSZFGI-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.07
Rot. Bonds4

About methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate

methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate (PubChem CID 135005502) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate
PubChem CID135005502
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate
SMILESCOC(=O)C1=C(C(C)C)C=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2C1
InChIInChI=1S/C20H25NO4S/c1-13(2)18-9-15-11-21(12-16(15)10-19(18)20(22)25-4)26(23,24)17-7-5-14(3)6-8-17/h5-9,13,16H,10-12H2,1-4H3
InChIKeyHIGSJRWHTSZFGI-UHFFFAOYSA-N
XLogP3.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 162408757
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
CID 85313648
methyl (2Z)-2-[(5R)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11175935
methyl (2Z)-2-[(4S)-4-ethenyl-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
CID 11232946
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11337383
methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]acetate
CID 11347806
[2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate
CID 11371876
methyl (1S,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole-1-carboxylate
CID 11372282
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]dec-6-en-4-ylidene]acetate
CID 11439897
methyl (2Z)-2-[(5S)-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]non-8-en-4-ylidene]acetate
CID 11462161
methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
CID 11485902

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate (CID 135005502) is methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate is COC(=O)C1=C(C(C)C)C=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2C1.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate?
The InChIKey is HIGSJRWHTSZFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-13(2)18-9-15-11-21(12-16(15)10-19(18)20(22)25-4)26(23,24)17-7-5-14(3)6-8-17/h5-9,13,16H,10-12H2,1-4H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate?
methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate is sourced from PubChem (CID 135005502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).