5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide

C47H52ClN7O8S — CID 131976088

IUPAC5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide
SMILESC[N+]([O-])(O)c1cc(S(=O)(=O)NC(=O)c2ccc(NCCNCc3cc(N4CCOCC4)ccc3-c3ccc(Cl)cc3)cc2Oc2cccc3[nH]ccc23)ccc1NCC1CCOCC1
InChIInChI=1S/C47H52ClN7O8S/c1-55(57,58)44-29-38(11-14-43(44)52-30-32-16-23-61-24-17-32)64(59,60)53-47(56)41-12-9-36(28-46(41)63-45-4-2-3-42-40(45)15-18-51-42)50-20-19-49-31-34-27-37(54-21-25-62-26-22-54)10-13-39(34)33-5-7-35(48)8-6-33/h2-15,18,27-29,32,49-52,57H,16-17,19-26,30-31H2,1H3,(H,53,56)
InChIKeyISUDCSQBGBMFQG-UHFFFAOYSA-N
MW910.49 g/mol
LogP8.10
Rot. Bonds17

About 5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide

5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide (PubChem CID 131976088) has the molecular formula C47H52ClN7O8S and a molecular weight of 910.49 g/mol. Its IUPAC name is 5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide.

Molecular Properties

Compound Name5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide
PubChem CID131976088
Molecular FormulaC47H52ClN7O8S
Molecular Weight910.49 g/mol
Exact Mass909.33
IUPAC Name5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide
SMILESC[N+]([O-])(O)c1cc(S(=O)(=O)NC(=O)c2ccc(NCCNCc3cc(N4CCOCC4)ccc3-c3ccc(Cl)cc3)cc2Oc2cccc3[nH]ccc23)ccc1NCC1CCOCC1
InChIInChI=1S/C47H52ClN7O8S/c1-55(57,58)44-29-38(11-14-43(44)52-30-32-16-23-61-24-17-32)64(59,60)53-47(56)41-12-9-36(28-46(41)63-45-4-2-3-42-40(45)15-18-51-42)50-20-19-49-31-34-27-37(54-21-25-62-26-22-54)10-13-39(34)33-5-7-35(48)8-6-33/h2-15,18,27-29,32,49-52,57H,16-17,19-26,30-31H2,1H3,(H,53,56)
InChIKeyISUDCSQBGBMFQG-UHFFFAOYSA-N
XLogP8.10
TPSA189.34 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500910.49
LogP ≤ 58.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropoxy)phenyl]methylamino]ethylamino]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide
CID 131976108
5-[[2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-[(4-morpholin-4-ylcyclohexyl)amino]benzeneamine oxide
CID 131975996
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
CID 67227736
4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]-2-(2,3-dihydro-1H-indol-5-yloxy)-N-[3-[hydroxy(oxido)amino]-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 163913630
4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(2,2,2-trifluoroethylamino)phenyl]sulfonylbenzamide
CID 131976201
5-[[4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indazol-4-yloxy)benzoyl]sulfamoyl]-2-[(1-cyclopropylpiperidin-4-yl)amino]-N-hydroxy-N-methylbenzeneamine oxide
CID 131976182
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 56591166
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
CID 131975959
2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 67424792
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide
CID 46831857
N-[3-[chloro(difluoro)methyl]sulfonyl-4-[3-(dimethylamino)propylamino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzamide
CID 131976169
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide
CID 67225911

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide?
The IUPAC name of 5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide (CID 131976088) is 5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide.
What is the SMILES notation for 5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide?
The canonical SMILES for 5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide is C[N+]([O-])(O)c1cc(S(=O)(=O)NC(=O)c2ccc(NCCNCc3cc(N4CCOCC4)ccc3-c3ccc(Cl)cc3)cc2Oc2cccc3[nH]ccc23)ccc1NCC1CCOCC1.
What is the InChIKey of 5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide?
The InChIKey is ISUDCSQBGBMFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClN7O8S/c1-55(57,58)44-29-38(11-14-43(44)52-30-32-16-23-61-24-17-32)64(59,60)53-47(56)41-12-9-36(28-46(41)63-45-4-2-3-42-40(45)15-18-51-42)50-20-19-49-31-34-27-37(54-21-25-62-26-22-54)10-13-39(34)33-5-7-35(48)8-6-33/h2-15,18,27-29,32,49-52,57H,16-17,19-26,30-31H2,1H3,(H,53,56).
What are the key properties of 5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide?
5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide has a molecular weight of 910.49 g/mol, XLogP of 8.10, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[[2-(4-chlorophenyl)-5-morpholin-4-ylphenyl]methylamino]ethylamino]-2-(1H-indol-4-yloxy)benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(oxan-4-ylmethylamino)benzeneamine oxide is sourced from PubChem (CID 131976088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).