methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate

C30H32N2O6S — CID 54456812

IUPACmethyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(NS(=O)(=O)c3ccc(C(=O)OC)cc3)cc1)=N[C@@H]1CCCC[C@H]21
InChIInChI=1S/C30H32N2O6S/c1-4-38-28-17-24-23-7-5-6-8-26(23)31-29(25(24)18-27(28)36-2)19-9-13-21(14-10-19)32-39(34,35)22-15-11-20(12-16-22)30(33)37-3/h9-18,23,26,32H,4-8H2,1-3H3/t23-,26-/m1/s1
InChIKeyWYTQFBXQLATLGM-ZEQKJWHPSA-N
MW548.66 g/mol
LogP5.56
Rot. Bonds8

About methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate

methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate (PubChem CID 54456812) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate
PubChem CID54456812
Molecular FormulaC30H32N2O6S
Molecular Weight548.66 g/mol
Exact Mass548.20
IUPAC Namemethyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(NS(=O)(=O)c3ccc(C(=O)OC)cc3)cc1)=N[C@@H]1CCCC[C@H]21
InChIInChI=1S/C30H32N2O6S/c1-4-38-28-17-24-23-7-5-6-8-26(23)31-29(25(24)18-27(28)36-2)19-9-13-21(14-10-19)32-39(34,35)22-15-11-20(12-16-22)30(33)37-3/h9-18,23,26,32H,4-8H2,1-3H3/t23-,26-/m1/s1
InChIKeyWYTQFBXQLATLGM-ZEQKJWHPSA-N
XLogP5.56
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate with MolForge

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Related Compounds

4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]aniline
CID 54332283
4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride
CID 87929319
N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 59094633
4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide
CID 131722392
methyl 2-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
CID 54465309
3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride;dihydrochloride
CID 173196561
N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 86755880
[[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine
CID 87928327
5-[(4aR,10bR)-8,9-diethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-1H-pyridin-2-one
CID 135960605
N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide
CID 142801517
4-[(4aS,10bR)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(diaminomethylidene)benzamide
CID 146034024
[4-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(1-methylpiperidin-4-yl)methanone
CID 11155789

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate (CID 54456812) is methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate is CCOc1cc2c(cc1OC)C(c1ccc(NS(=O)(=O)c3ccc(C(=O)OC)cc3)cc1)=N[C@@H]1CCCC[C@H]21.
What is the InChIKey of methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate?
The InChIKey is WYTQFBXQLATLGM-ZEQKJWHPSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-4-38-28-17-24-23-7-5-6-8-26(23)31-29(25(24)18-27(28)36-2)19-9-13-21(14-10-19)32-39(34,35)22-15-11-20(12-16-22)30(33)37-3/h9-18,23,26,32H,4-8H2,1-3H3/t23-,26-/m1/s1.
What are the key properties of methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate?
methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate has a molecular weight of 548.66 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 54456812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).