[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide

C22H22N6O4S3 — CID 140615951

IUPAC[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)[NH+]=[N-])cc2)cc1
InChIInChI=1S/C22H22N6O4S3/c23-25-27-35(31,32)22-12-8-19(9-13-22)17-28(14-15-33-20-4-2-1-3-5-20)16-18-6-10-21(11-7-18)34(29,30)26-24/h1-13,26H,14-17H2
InChIKeyYIWJKQFWIDHHFG-UHFFFAOYSA-N
MW530.66 g/mol
LogP3.27
Rot. Bonds12

About [4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide

[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide (PubChem CID 140615951) has the molecular formula C22H22N6O4S3 and a molecular weight of 530.66 g/mol. Its IUPAC name is [4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide.

Molecular Properties

Compound Name[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide
PubChem CID140615951
Molecular FormulaC22H22N6O4S3
Molecular Weight530.66 g/mol
Exact Mass530.09
IUPAC Name[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)[NH+]=[N-])cc2)cc1
InChIInChI=1S/C22H22N6O4S3/c23-25-27-35(31,32)22-12-8-19(9-13-22)17-28(14-15-33-20-4-2-1-3-5-20)16-18-6-10-21(11-7-18)34(29,30)26-24/h1-13,26H,14-17H2
InChIKeyYIWJKQFWIDHHFG-UHFFFAOYSA-N
XLogP3.27
TPSA156.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
CID 121298532
2-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]-N-diazoethanesulfonamide
CID 88578234
2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide
CID 123989891
4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide
CID 143852645
N,N,N',N'-tetrakis(2-phenylsulfanylethyl)ethane-1,2-diamine
CID 15762909
N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylsulfanylethanamine
CID 78962431
N-benzyl-N-(2-phenylsulfanylethyl)butan-1-amine
CID 56610274
4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline
CID 79227841
N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide
CID 56656492
N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide
CID 88935004
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
CID 56656109
2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethanone;4,4-dimethyl-1-[4-[2-[4-[[2-phenylsulfanylethyl-[[4-(sulfinatoamino)phenyl]methyl]amino]methyl]phenyl]sulfonylacetyl]phenyl]piperidine;sulfur dioxide
CID 123485367

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide?
The IUPAC name of [4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide (CID 140615951) is [4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide.
What is the SMILES notation for [4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide?
The canonical SMILES for [4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide is [N-]=[N+]=NS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)[NH+]=[N-])cc2)cc1.
What is the InChIKey of [4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide?
The InChIKey is YIWJKQFWIDHHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S3/c23-25-27-35(31,32)22-12-8-19(9-13-22)17-28(14-15-33-20-4-2-1-3-5-20)16-18-6-10-21(11-7-18)34(29,30)26-24/h1-13,26H,14-17H2.
What are the key properties of [4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide?
[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide has a molecular weight of 530.66 g/mol, XLogP of 3.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide is sourced from PubChem (CID 140615951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).