4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene

C13H11N5O2S — CID 156544187

IUPAC4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene
SMILESN#Cc1ccccc1/N=N/c1ccc(N)cc1NS(=O)O
InChIInChI=1S/C13H11N5O2S/c14-8-9-3-1-2-4-11(9)16-17-12-6-5-10(15)7-13(12)18-21(19)20/h1-7,18H,15H2,(H,19,20)/b17-16+
InChIKeyAOZJWAIZKZVLBN-WUKNDPDISA-N
MW301.33 g/mol
LogP3.10
Rot. Bonds4

About 4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene

4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene (PubChem CID 156544187) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene.

Molecular Properties

Compound Name4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene
PubChem CID156544187
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene
SMILESN#Cc1ccccc1/N=N/c1ccc(N)cc1NS(=O)O
InChIInChI=1S/C13H11N5O2S/c14-8-9-3-1-2-4-11(9)16-17-12-6-5-10(15)7-13(12)18-21(19)20/h1-7,18H,15H2,(H,19,20)/b17-16+
InChIKeyAOZJWAIZKZVLBN-WUKNDPDISA-N
XLogP3.10
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-2-(sulfinoamino)benzene
CID 68768484
1-cyano-4,5-difluoro-2-(sulfinoamino)benzene
CID 18361903
N-[5-amino-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 71385265
4-amino-2-nitrosobenzonitrile
CID 143999999
5-amino-2-bromo-N-(2-cyanophenyl)benzenesulfonamide
CID 65201755
benzene-1,2-dicarbonitrile;3-methylaniline
CID 175575510
4-benzoyl-1-nitro-2-(sulfinoamino)benzene
CID 57005348
2-(sulfinylamino)benzonitrile
CID 12595709
2-(5-amino-2-chloroanilino)-3-methylbenzonitrile
CID 107111345
N-(5-amino-2-fluorophenyl)-1-(2-cyanophenyl)methanesulfonamide
CID 29031167
2-[2-(3-aminophenyl)ethynyl]benzonitrile
CID 71528038
(2-cyanophenyl)urea
CID 13155570

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene?
The IUPAC name of 4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene (CID 156544187) is 4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene.
What is the SMILES notation for 4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene?
The canonical SMILES for 4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene is N#Cc1ccccc1/N=N/c1ccc(N)cc1NS(=O)O.
What is the InChIKey of 4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene?
The InChIKey is AOZJWAIZKZVLBN-WUKNDPDISA-N. The full InChI is InChI=1S/C13H11N5O2S/c14-8-9-3-1-2-4-11(9)16-17-12-6-5-10(15)7-13(12)18-21(19)20/h1-7,18H,15H2,(H,19,20)/b17-16+.
What are the key properties of 4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene?
4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene has a molecular weight of 301.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2-cyanophenyl)diazenyl]-2-(sulfinoamino)benzene is sourced from PubChem (CID 156544187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).