CID 135981027

C17H13N6O3S — CID 135981027

IUPAC—
SMILES[NH]S(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3cccc(-c4ccn[nH]4)c23)cc1
InChIInChI=1S/C17H13N6O3S/c18-27(25,26)11-6-4-10(5-7-11)21-23-16-15-12(13-8-9-19-22-13)2-1-3-14(15)20-17(16)24/h1-9,18,20,24H,(H,19,22)/b23-21+
InChIKeyNBWUJXNQZQURHL-XTQSDGFTSA-N
MW381.40 g/mol
LogP3.65
Rot. Bonds4

About CID 135981027

CID 135981027 (PubChem CID 135981027) has the molecular formula C17H13N6O3S and a molecular weight of 381.40 g/mol.

Molecular Properties

Compound NameCID 135981027
PubChem CID135981027
Molecular FormulaC17H13N6O3S
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC Name—
SMILES[NH]S(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3cccc(-c4ccn[nH]4)c23)cc1
InChIInChI=1S/C17H13N6O3S/c18-27(25,26)11-6-4-10(5-7-11)21-23-16-15-12(13-8-9-19-22-13)2-1-3-14(15)20-17(16)24/h1-9,18,20,24H,(H,19,22)/b23-21+
InChIKeyNBWUJXNQZQURHL-XTQSDGFTSA-N
XLogP3.65
TPSA147.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.65
H-Bond Donors ≤ 53
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

CID 135981041
CID 135981041
CID 135981069
CID 135981069
4-[[2-hydroxy-4-(2-methylprop-1-enyl)-1H-indol-3-yl]diazenyl]benzenesulfonamide
CID 135409809
4-[[4-(cyclobutylidenemethyl)-2-hydroxy-1H-indol-3-yl]diazenyl]benzenesulfonamide
CID 135418489
4-[(2-hydroxy-4-methyl-5-nitro-1H-indol-3-yl)diazenyl]benzenesulfonamide;molecular hydrogen
CID 158281519
2-bromo-6-(1H-pyrazol-5-yl)phenol
CID 137275779
3-[(4-fluorophenyl)diazenyl]-1H-indol-2-ol
CID 5159433
4-[(5-amino-2-hydroxy-1H-indol-3-yl)diazenyl]benzenesulfonamide
CID 135434982
4-[(6-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzenesulfonamide
CID 135434992
3-[(4-tert-butylphenyl)diazenyl]-1H-indol-2-ol
CID 3565046
3-(pyridin-3-yldiazenyl)-1H-indol-2-ol
CID 136860029
CID 170845110
CID 170845110

Frequently Asked Questions

What is the IUPAC name of CID 135981027?
The IUPAC name of CID 135981027 (CID 135981027) is not available.
What is the SMILES notation for CID 135981027?
The canonical SMILES for CID 135981027 is [NH]S(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3cccc(-c4ccn[nH]4)c23)cc1.
What is the InChIKey of CID 135981027?
The InChIKey is NBWUJXNQZQURHL-XTQSDGFTSA-N. The full InChI is InChI=1S/C17H13N6O3S/c18-27(25,26)11-6-4-10(5-7-11)21-23-16-15-12(13-8-9-19-22-13)2-1-3-14(15)20-17(16)24/h1-9,18,20,24H,(H,19,22)/b23-21+.
What are the key properties of CID 135981027?
CID 135981027 has a molecular weight of 381.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135981027 is sourced from PubChem (CID 135981027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).