N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

C35H36N2O6S2 — CID 86755880

IUPACN-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1N=C2c1ccc(N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H36N2O6S2/c1-23-9-17-27(18-10-23)44(38,39)37(45(40,41)28-19-11-24(2)12-20-28)26-15-13-25(14-16-26)35-31-22-34(43-4)33(42-3)21-30(31)29-7-5-6-8-32(29)36-35/h9-22,29,32H,5-8H2,1-4H3/t29-,32-/m0/s1
InChIKeyIXYBJLXWWJBJIF-NYDCQLBNSA-N
MW644.82 g/mol
LogP6.78
Rot. Bonds8

About N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 86755880) has the molecular formula C35H36N2O6S2 and a molecular weight of 644.82 g/mol. Its IUPAC name is N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID86755880
Molecular FormulaC35H36N2O6S2
Molecular Weight644.82 g/mol
Exact Mass644.20
IUPAC NameN-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1N=C2c1ccc(N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H36N2O6S2/c1-23-9-17-27(18-10-23)44(38,39)37(45(40,41)28-19-11-24(2)12-20-28)26-15-13-25(14-16-26)35-31-22-34(43-4)33(42-3)21-30(31)29-7-5-6-8-32(29)36-35/h9-22,29,32H,5-8H2,1-4H3/t29-,32-/m0/s1
InChIKeyIXYBJLXWWJBJIF-NYDCQLBNSA-N
XLogP6.78
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide with MolForge

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Related Compounds

N-[4-[(4aS,10bS)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 59094633
[[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-phenylmethylidene]hydrazine
CID 87928327
methyl 4-[[4-[(4aR,10bR)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]sulfamoyl]benzoate
CID 54456812
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
5-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-1,2-oxazole
CID 22493440
1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine
CID 91102513
N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide
CID 22982781
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
2-[4-[4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 69296026
2-[(Z)-1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]ethylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 87927952
4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]aniline
CID 86733645
(4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine
CID 87782198

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of 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) is N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is COc1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1N=C2c1ccc(N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is IXYBJLXWWJBJIF-NYDCQLBNSA-N. The full InChI is InChI=1S/C35H36N2O6S2/c1-23-9-17-27(18-10-23)44(38,39)37(45(40,41)28-19-11-24(2)12-20-28)26-15-13-25(14-16-26)35-31-22-34(43-4)33(42-3)21-30(31)29-7-5-6-8-32(29)36-35/h9-22,29,32H,5-8H2,1-4H3/t29-,32-/m0/s1.
What are the key properties of N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 644.82 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 86755880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).