N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide

C22H31N7O5S — CID 138743755

IUPACN-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])cc2)cc1
InChIInChI=1S/C22H31N7O5S/c1-29(2)21-7-3-19(4-8-21)26-27-20-5-9-22(10-6-20)35(30,31)25-12-14-33-16-18-34-17-15-32-13-11-24-28-23/h3-10,25H,11-18H2,1-2H3/b27-26+
InChIKeyGFHJSEWRVGJEBR-CYYJNZCTSA-N
MW505.60 g/mol
LogP3.81
Rot. Bonds17

About N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide

N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide (PubChem CID 138743755) has the molecular formula C22H31N7O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
PubChem CID138743755
Molecular FormulaC22H31N7O5S
Molecular Weight505.60 g/mol
Exact Mass505.21
IUPAC NameN-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])cc2)cc1
InChIInChI=1S/C22H31N7O5S/c1-29(2)21-7-3-19(4-8-21)26-27-20-5-9-22(10-6-20)35(30,31)25-12-14-33-16-18-34-17-15-32-13-11-24-28-23/h3-10,25H,11-18H2,1-2H3/b27-26+
InChIKeyGFHJSEWRVGJEBR-CYYJNZCTSA-N
XLogP3.81
TPSA150.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate
CID 90736519
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide
CID 3266790
5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfamoyl]-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzenesulfonic acid
CID 102051594
4-[[4-(dimethylamino)phenyl]diazenyl]-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]benzenesulfonamide
CID 143678928
(2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid
CID 101250685
N-cyano-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 100975635
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-4-methylbenzenesulfonamide
CID 2748883
ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
N-[(2R,3R,4R,5R,6R)-2-[(E)-4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]butylideneamino]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 25172541
N-[(3R)-3-aminobutyl]-4-(dimethylamino)benzenesulfonamide
CID 139492880
N-[2-[2-(dimethylamino)ethoxy]ethyl]benzenesulfonamide
CID 104538372
N-(3-azidopropyl)-4-chlorobenzenesulfonamide
CID 61342719

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide?
The IUPAC name of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide (CID 138743755) is N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCCOCCOCCOCCN=[N+]=[N-])cc2)cc1.
What is the InChIKey of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide?
The InChIKey is GFHJSEWRVGJEBR-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H31N7O5S/c1-29(2)21-7-3-19(4-8-21)26-27-20-5-9-22(10-6-20)35(30,31)25-12-14-33-16-18-34-17-15-32-13-11-24-28-23/h3-10,25H,11-18H2,1-2H3/b27-26+.
What are the key properties of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide?
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide has a molecular weight of 505.60 g/mol, XLogP of 3.81, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide is sourced from PubChem (CID 138743755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).