5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide

C41H40ClN5O8S2 — CID 131975867

IUPAC5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide
SMILESC[N+]([O-])(O)c1cc(S(=O)(=O)NC(=O)c2ccc(NCCNCc3ccccc3-c3ccc(Cl)cc3)cc2S(=O)(=O)c2ccccc2)ccc1NCC1=CCOC=C1
InChIInChI=1S/C41H40ClN5O8S2/c1-47(49,50)39-26-35(16-18-38(39)45-27-29-19-23-55-24-20-29)57(53,54)46-41(48)37-17-15-33(25-40(37)56(51,52)34-8-3-2-4-9-34)44-22-21-43-28-31-7-5-6-10-36(31)30-11-13-32(42)14-12-30/h2-20,23,25-26,43-45,49H,21-22,24,27-28H2,1H3,(H,46,48)
InChIKeyQJHABOSMCHJKRH-UHFFFAOYSA-N
MW830.38 g/mol
LogP6.87
Rot. Bonds16

About 5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide

5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide (PubChem CID 131975867) has the molecular formula C41H40ClN5O8S2 and a molecular weight of 830.38 g/mol. Its IUPAC name is 5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide.

Molecular Properties

Compound Name5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide
PubChem CID131975867
Molecular FormulaC41H40ClN5O8S2
Molecular Weight830.38 g/mol
Exact Mass829.20
IUPAC Name5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide
SMILESC[N+]([O-])(O)c1cc(S(=O)(=O)NC(=O)c2ccc(NCCNCc3ccccc3-c3ccc(Cl)cc3)cc2S(=O)(=O)c2ccccc2)ccc1NCC1=CCOC=C1
InChIInChI=1S/C41H40ClN5O8S2/c1-47(49,50)39-26-35(16-18-38(39)45-27-29-19-23-55-24-20-29)57(53,54)46-41(48)37-17-15-33(25-40(37)56(51,52)34-8-3-2-4-9-34)44-22-21-43-28-31-7-5-6-10-36(31)30-11-13-32(42)14-12-30/h2-20,23,25-26,43-45,49H,21-22,24,27-28H2,1H3,(H,46,48)
InChIKeyQJHABOSMCHJKRH-UHFFFAOYSA-N
XLogP6.87
TPSA185.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.38
LogP ≤ 56.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-(4-((4'-Chloro(1,1'-biphenyl)-2-yl)methyl)-1-piperazinyl)-N-((4-(((1R)-3-(dimethylamino)-1-((phenylthio)methyl)propyl)amino)-3-nitrophenyl)sulfonyl)benzamide
CID 11228183
N-Benylpiperazine derivative, 23o
CID 16109097
N-Benylpiperazine derivative, 23n
CID 16109161
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 46228957
4-Piperidinebenzylidene derivative, 10d
CID 16109150
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 25117880
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 25118948
4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 25138716
(R)-4-(4-((4-(4-Chlorophenyl)-5,6-dihydro-2H-pyran-3-yl)methyl)piperazin-1-yl)-N-(4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrophenylsulfonyl)benzamide
CID 25138718
4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 25139347
4-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 25139493
(R)-4-(4-((2-(4-Chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrophenylsulfonyl)benzamide
CID 25139760

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide?
The IUPAC name of 5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide (CID 131975867) is 5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide.
What is the SMILES notation for 5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide?
The canonical SMILES for 5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide is C[N+]([O-])(O)c1cc(S(=O)(=O)NC(=O)c2ccc(NCCNCc3ccccc3-c3ccc(Cl)cc3)cc2S(=O)(=O)c2ccccc2)ccc1NCC1=CCOC=C1.
What is the InChIKey of 5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide?
The InChIKey is QJHABOSMCHJKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClN5O8S2/c1-47(49,50)39-26-35(16-18-38(39)45-27-29-19-23-55-24-20-29)57(53,54)46-41(48)37-17-15-33(25-40(37)56(51,52)34-8-3-2-4-9-34)44-22-21-43-28-31-7-5-6-10-36(31)30-11-13-32(42)14-12-30/h2-20,23,25-26,43-45,49H,21-22,24,27-28H2,1H3,(H,46,48).
What are the key properties of 5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide?
5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide has a molecular weight of 830.38 g/mol, XLogP of 6.87, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(benzenesulfonyl)-4-[2-[[2-(4-chlorophenyl)phenyl]methylamino]ethylamino]benzoyl]sulfamoyl]-N-hydroxy-N-methyl-2-(2H-pyran-4-ylmethylamino)benzeneamine oxide is sourced from PubChem (CID 131975867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).