3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate

C27H28ClNO6S — CID 139123220

IUPAC3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate
SMILESCCOC(=O)[C@]12C=CC=CC[C@H]1[C@H](C(=O)OC)N(S(=O)(=O)c1ccc(C)cc1)[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClNO6S/c1-4-35-26(31)27-17-7-5-6-8-22(27)23(25(30)34-3)29(24(27)19-11-13-20(28)14-12-19)36(32,33)21-15-9-18(2)10-16-21/h5-7,9-17,22-24H,4,8H2,1-3H3/t22-,23+,24+,27+/m0/s1
InChIKeyVMAGLCVEHNEKKR-ZOJNDGCKSA-N
MW530.04 g/mol
LogP4.62
Rot. Bonds6

About 3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate

3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate (PubChem CID 139123220) has the molecular formula C27H28ClNO6S and a molecular weight of 530.04 g/mol. Its IUPAC name is 3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate.

Molecular Properties

Compound Name3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate
PubChem CID139123220
Molecular FormulaC27H28ClNO6S
Molecular Weight530.04 g/mol
Exact Mass529.13
IUPAC Name3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate
SMILESCCOC(=O)[C@]12C=CC=CC[C@H]1[C@H](C(=O)OC)N(S(=O)(=O)c1ccc(C)cc1)[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClNO6S/c1-4-35-26(31)27-17-7-5-6-8-22(27)23(25(30)34-3)29(24(27)19-11-13-20(28)14-12-19)36(32,33)21-15-9-18(2)10-16-21/h5-7,9-17,22-24H,4,8H2,1-3H3/t22-,23+,24+,27+/m0/s1
InChIKeyVMAGLCVEHNEKKR-ZOJNDGCKSA-N
XLogP4.62
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.04
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S,3aR,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carboxylate
CID 46702770
ethyl (2S,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 134948141
ethyl (2S,3R,4R)-4-[(4-chlorophenyl)methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 118220982
ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 122675821
ethyl (2S,3R,4R)-4-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 122678347
dimethyl (2S,3S,4R,5S)-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate
CID 101544743
dimethyl (2R,3R,4S,5R)-3-(benzenesulfonyl)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate
CID 101544745
3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2,3,8,8a-tetrahydro-1H-cyclohepta[c]pyrrole-1,3a-dicarboxylate
CID 101891202
ethyl (2S,4R)-4-acetyl-4-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 121605829
tert-butyl (1S,3R,3aS,8aS)-3a-acetyl-3-(2-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 132521813
tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-3-(3-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 132521814
tert-butyl (1S,3S,3aS,8aS)-3a-acetyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 132521818

Frequently Asked Questions

What is the IUPAC name of 3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate?
The IUPAC name of 3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate (CID 139123220) is 3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate.
What is the SMILES notation for 3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate?
The canonical SMILES for 3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate is CCOC(=O)[C@]12C=CC=CC[C@H]1[C@H](C(=O)OC)N(S(=O)(=O)c1ccc(C)cc1)[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of 3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate?
The InChIKey is VMAGLCVEHNEKKR-ZOJNDGCKSA-N. The full InChI is InChI=1S/C27H28ClNO6S/c1-4-35-26(31)27-17-7-5-6-8-22(27)23(25(30)34-3)29(24(27)19-11-13-20(28)14-12-19)36(32,33)21-15-9-18(2)10-16-21/h5-7,9-17,22-24H,4,8H2,1-3H3/t22-,23+,24+,27+/m0/s1.
What are the key properties of 3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate?
3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate has a molecular weight of 530.04 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-O-ethyl 1-O-methyl (1R,3R,3aR,8aR)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-1,3,8,8a-tetrahydrocyclohepta[c]pyrrole-1,3a-dicarboxylate is sourced from PubChem (CID 139123220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).