ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate

C25H36N4O6S2 — CID 91009999

IUPACethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate
SMILESCCOC(=O)CCCCCN(C)CCC(CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C25H36N4O6S2/c1-3-35-25(30)12-8-5-9-16-28(2)17-15-20(19-36-21-10-6-4-7-11-21)27-23-14-13-22(37(26,33)34)18-24(23)29(31)32/h4,6-7,10-11,13-14,18,20,27H,3,5,8-9,12,15-17,19H2,1-2H3,(H2,26,33,34)
InChIKeyHBDVBOLEWFXPPG-UHFFFAOYSA-N
MW552.72 g/mol
LogP4.26
Rot. Bonds17

About ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate

ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate (PubChem CID 91009999) has the molecular formula C25H36N4O6S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate
PubChem CID91009999
Molecular FormulaC25H36N4O6S2
Molecular Weight552.72 g/mol
Exact Mass552.21
IUPAC Nameethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate
SMILESCCOC(=O)CCCCCN(C)CCC(CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C25H36N4O6S2/c1-3-35-25(30)12-8-5-9-16-28(2)17-15-20(19-36-21-10-6-4-7-11-21)27-23-14-13-22(37(26,33)34)18-24(23)29(31)32/h4,6-7,10-11,13-14,18,20,27H,3,5,8-9,12,15-17,19H2,1-2H3,(H2,26,33,34)
InChIKeyHBDVBOLEWFXPPG-UHFFFAOYSA-N
XLogP4.26
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid
CID 68853078
N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide
CID 143645803
4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 91298039
4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
CID 142695734
[2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium
CID 143778083
N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methyloxane-4-carboxamide
CID 171543091
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 74434444
4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide
CID 58619460
3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
CID 55407564
N-[4-[[(2R)-6-(dimethylamino)-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4,4-dimethylpiperidin-1-yl)benzamide
CID 11721651
4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730161
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069329

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate?
The IUPAC name of ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate (CID 91009999) is ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate?
The canonical SMILES for ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate is CCOC(=O)CCCCCN(C)CCC(CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate?
The InChIKey is HBDVBOLEWFXPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6S2/c1-3-35-25(30)12-8-5-9-16-28(2)17-15-20(19-36-21-10-6-4-7-11-21)27-23-14-13-22(37(26,33)34)18-24(23)29(31)32/h4,6-7,10-11,13-14,18,20,27H,3,5,8-9,12,15-17,19H2,1-2H3,(H2,26,33,34).
What are the key properties of ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate?
ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate has a molecular weight of 552.72 g/mol, XLogP of 4.26, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate is sourced from PubChem (CID 91009999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).