methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate

C22H22ClNO4S — CID 46702770

IUPACmethyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate
SMILESCOC(=O)[C@]12CCC=C[C@@H]1CN(S(=O)(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO4S/c1-28-21(25)22-14-6-5-7-17(22)15-24(20(22)16-10-12-18(23)13-11-16)29(26,27)19-8-3-2-4-9-19/h2-5,7-13,17,20H,6,14-15H2,1H3/t17-,20+,22-/m1/s1
InChIKeyFSBBZKKLPHQPLD-PIPMEXSNSA-N
MW431.94 g/mol
LogP4.21
Rot. Bonds4

About methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate

methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate (PubChem CID 46702770) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate
PubChem CID46702770
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC Namemethyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate
SMILESCOC(=O)[C@]12CCC=C[C@@H]1CN(S(=O)(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO4S/c1-28-21(25)22-14-6-5-7-17(22)15-24(20(22)16-10-12-18(23)13-11-16)29(26,27)19-8-3-2-4-9-19/h2-5,7-13,17,20H,6,14-15H2,1H3/t17-,20+,22-/m1/s1
InChIKeyFSBBZKKLPHQPLD-PIPMEXSNSA-N
XLogP4.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359108
ethyl 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747542
(2R,3R,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 90665659
Ethyl 2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359113
ethyl (2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359201
(2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16747778
(2S,5S)-5-tert-butyl-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263553
(2S,5S)-1-(benzenesulfonyl)-5-tert-butyl-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid
CID 44263594
Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
Ethyl 2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359099
(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid
CID 44625877
(2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 58360914

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate?
The IUPAC name of methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate (CID 46702770) is methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate.
What is the SMILES notation for methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate?
The canonical SMILES for methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate is COC(=O)[C@]12CCC=C[C@@H]1CN(S(=O)(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate?
The InChIKey is FSBBZKKLPHQPLD-PIPMEXSNSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-28-21(25)22-14-6-5-7-17(22)15-24(20(22)16-10-12-18(23)13-11-16)29(26,27)19-8-3-2-4-9-19/h2-5,7-13,17,20H,6,14-15H2,1H3/t17-,20+,22-/m1/s1.
What are the key properties of methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate?
methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate has a molecular weight of 431.94 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate is sourced from PubChem (CID 46702770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).