4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide

C17H22N4O4S3 — CID 3266790

IUPAC4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCCSS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H22N4O4S3/c1-21(2)16-8-4-14(5-9-16)19-20-15-6-10-17(11-7-15)28(24,25)18-12-13-26-27(3,22)23/h4-11,18H,12-13H2,1-3H3/b20-19+
InChIKeyURGLPBPCBBYYPB-FMQUCBEESA-N
MW442.59 g/mol
LogP3.14
Rot. Bonds9

About 4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide

4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide (PubChem CID 3266790) has the molecular formula C17H22N4O4S3 and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide
PubChem CID3266790
Molecular FormulaC17H22N4O4S3
Molecular Weight442.59 g/mol
Exact Mass442.08
IUPAC Name4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCCSS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H22N4O4S3/c1-21(2)16-8-4-14(5-9-16)19-20-15-6-10-17(11-7-15)28(24,25)18-12-13-26-27(3,22)23/h4-11,18H,12-13H2,1-3H3/b20-19+
InChIKeyURGLPBPCBBYYPB-FMQUCBEESA-N
XLogP3.14
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]hexanoic acid
CID 101250685
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 138743755
4-[[4-(dimethylamino)phenyl]diazenyl]-N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]benzenesulfonamide
CID 143678928
N-cyano-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 100975635
N-[(3R)-3-aminobutyl]-4-(dimethylamino)benzenesulfonamide
CID 139492880
(2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate
CID 90736519
ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
4-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 16890429
N-[3-[4-(dimethylamino)phenyl]propyl]-4-ethylbenzenesulfonamide
CID 16890812
4-phenyldiazenyl-N-(2-sulfanylethyl)benzenesulfonamide
CID 101031707
N-[2-[4-(dimethylamino)phenyl]ethyl]-4-phenylbenzenesulfonamide
CID 16890478
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(4-trimethoxysilylphenyl)benzenesulfonamide
CID 90444287

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide (CID 3266790) is 4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCCSS(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide?
The InChIKey is URGLPBPCBBYYPB-FMQUCBEESA-N. The full InChI is InChI=1S/C17H22N4O4S3/c1-21(2)16-8-4-14(5-9-16)19-20-15-6-10-17(11-7-15)28(24,25)18-12-13-26-27(3,22)23/h4-11,18H,12-13H2,1-3H3/b20-19+.
What are the key properties of 4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide?
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide has a molecular weight of 442.59 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 3266790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).