4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide

C14H11N7O3S — CID 135435005

IUPAC4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=N/c2c(=O)[nH]c3ccc4[nH][nH]nc4c23)cc1
InChIInChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,18,21H,(H,16,22)(H2,15,23,24)/b19-17+
InChIKeyYEJVJNPGUUFGLZ-HTXNQAPBSA-N
MW357.36 g/mol
LogP1.80
Rot. Bonds3

About 4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide

4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide (PubChem CID 135435005) has the molecular formula C14H11N7O3S and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide
PubChem CID135435005
Molecular FormulaC14H11N7O3S
Molecular Weight357.36 g/mol
Exact Mass357.06
IUPAC Name4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=N/c2c(=O)[nH]c3ccc4[nH][nH]nc4c23)cc1
InChIInChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,18,21H,(H,16,22)(H2,15,23,24)/b19-17+
InChIKeyYEJVJNPGUUFGLZ-HTXNQAPBSA-N
XLogP1.80
TPSA162.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[(4-methylphenyl)diazenyl]-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-7-one
CID 135508230
4-[(5-amino-2-hydroxy-1H-indol-3-yl)diazenyl]benzenesulfonamide
CID 135434982
4-[(2,9-dioxo-1,4,5,6,7,8-hexahydropyrazolo[5,1-b]quinazolin-3-yl)diazenyl]benzenesulfonamide
CID 135431517
4-[(2-hydroxy-4-methyl-5-nitro-1H-indol-3-yl)diazenyl]benzenesulfonamide;molecular hydrogen
CID 158281519
4-[[2-hydroxy-4-(2-methylprop-1-enyl)-1H-indol-3-yl]diazenyl]benzenesulfonamide
CID 135409809
4-[(6-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzenesulfonamide
CID 135434992
4-[[3,5-diamino-1-(4-sulfamoylphenyl)pyrazol-4-yl]diazenyl]benzenesulfonamide
CID 171344571
4-[[4-(cyclobutylidenemethyl)-2-hydroxy-1H-indol-3-yl]diazenyl]benzenesulfonamide
CID 135418489
4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid
CID 135508279
4-[(2-oxo-3,6-dihydropyrrolo[3,2-f]quinolin-1-yl)methylideneamino]benzenesulfonamide
CID 135421145
N-methyl-1-[4-[(2-oxo-3,6-dihydropyrrolo[3,2-f]quinolin-1-yl)diazenyl]phenyl]methanesulfonamide
CID 135487608
4-[(6-hydroxyquinolin-5-yl)diazenyl]benzenesulfonamide
CID 171904859

Frequently Asked Questions

What is the IUPAC name of 4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide?
The IUPAC name of 4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide (CID 135435005) is 4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide.
What is the SMILES notation for 4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide?
The canonical SMILES for 4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=N/c2c(=O)[nH]c3ccc4[nH][nH]nc4c23)cc1.
What is the InChIKey of 4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide?
The InChIKey is YEJVJNPGUUFGLZ-HTXNQAPBSA-N. The full InChI is InChI=1S/C14H11N7O3S/c15-25(23,24)8-3-1-7(2-4-8)17-19-13-11-9(16-14(13)22)5-6-10-12(11)20-21-18-10/h1-6,18,21H,(H,16,22)(H2,15,23,24)/b19-17+.
What are the key properties of 4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide?
4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide has a molecular weight of 357.36 g/mol, XLogP of 1.80, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-oxo-3,6-dihydro-2H-pyrrolo[3,2-e]benzotriazol-8-yl)diazenyl]benzenesulfonamide is sourced from PubChem (CID 135435005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).