N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide

C22H24N4O2S — CID 102168127

IUPACN,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
SMILESCC#CCN(CC#CC)S(=O)(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H24N4O2S/c1-5-7-17-26(18-8-6-2)29(27,28)22-15-11-20(12-16-22)24-23-19-9-13-21(14-10-19)25(3)4/h9-16H,17-18H2,1-4H3/b24-23+
InChIKeyFAWGPEUXDIDWIV-WCWDXBQESA-N
MW408.53 g/mol
LogP4.21
Rot. Bonds7

About N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide

N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide (PubChem CID 102168127) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
PubChem CID102168127
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
SMILESCC#CCN(CC#CC)S(=O)(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H24N4O2S/c1-5-7-17-26(18-8-6-2)29(27,28)22-15-11-20(12-16-22)24-23-19-9-13-21(14-10-19)25(3)4/h9-16H,17-18H2,1-4H3/b24-23+
InChIKeyFAWGPEUXDIDWIV-WCWDXBQESA-N
XLogP4.21
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(dimethylamino)-N,N-diethylbenzenesulfonamide
CID 11043368
ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 646302
N-cyano-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 100975635
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium
CID 23276923
2,7-bis[[4-(dimethylamino)phenyl]diazenyl]fluoren-9-one
CID 102448148
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(2-methylsulfonylsulfanylethyl)benzenesulfonamide
CID 3266790
sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 174736147
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate
CID 18548168
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408

Frequently Asked Questions

What is the IUPAC name of N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide?
The IUPAC name of N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide (CID 102168127) is N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide.
What is the SMILES notation for N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide?
The canonical SMILES for N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide is CC#CCN(CC#CC)S(=O)(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide?
The InChIKey is FAWGPEUXDIDWIV-WCWDXBQESA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-5-7-17-26(18-8-6-2)29(27,28)22-15-11-20(12-16-22)24-23-19-9-13-21(14-10-19)25(3)4/h9-16H,17-18H2,1-4H3/b24-23+.
What are the key properties of N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide?
N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide has a molecular weight of 408.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide is sourced from PubChem (CID 102168127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).