N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide

C30H34N2O4S — CID 59094633

IUPACN-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc1)=N[C@H]1CCCC[C@@H]21
InChIInChI=1S/C30H34N2O4S/c1-5-36-29-18-25-24-8-6-7-9-27(24)31-30(26(25)19-28(29)35-4)21-12-14-22(15-13-21)32(3)37(33,34)23-16-10-20(2)11-17-23/h10-19,24,27H,5-9H2,1-4H3/t24-,27-/m0/s1
InChIKeyMHJLGFUAROIHFE-IGKIAQTJSA-N
MW518.68 g/mol
LogP6.10
Rot. Bonds7

About N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide

N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 59094633) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID59094633
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC NameN-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc1)=N[C@H]1CCCC[C@@H]21
InChIInChI=1S/C30H34N2O4S/c1-5-36-29-18-25-24-8-6-7-9-27(24)31-30(26(25)19-28(29)35-4)21-12-14-22(15-13-21)32(3)37(33,34)23-16-10-20(2)11-17-23/h10-19,24,27H,5-9H2,1-4H3/t24-,27-/m0/s1
InChIKeyMHJLGFUAROIHFE-IGKIAQTJSA-N
XLogP6.10
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide with MolForge

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Related Compounds

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
methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate
CID 54456812
4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride
CID 87929319
4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide
CID 131722392
[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] ethanesulfonate
CID 142691363
[[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine
CID 87928327
5-[(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N,N-dimethylpyrimidin-2-amine
CID 87781921
N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide
CID 131718664
(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022568
(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 67022754
(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide
CID 162318635
[(2R,4aR,10bR)-6-[3-[di(propan-2-yl)carbamoyl]phenyl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 91435867

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide (CID 59094633) is N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide is CCOc1cc2c(cc1OC)C(c1ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc1)=N[C@H]1CCCC[C@@H]21.
What is the InChIKey of N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is MHJLGFUAROIHFE-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-5-36-29-18-25-24-8-6-7-9-27(24)31-30(26(25)19-28(29)35-4)21-12-14-22(15-13-21)32(3)37(33,34)23-16-10-20(2)11-17-23/h10-19,24,27H,5-9H2,1-4H3/t24-,27-/m0/s1.
What are the key properties of N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide?
N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 518.68 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 59094633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).