4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide

C23H21N5O6S — CID 3358050

IUPAC4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCCn1c(O)c(/N=N/c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C23H21N5O6S/c1-3-27-19-10-6-4-8-16(19)22(23(27)29)25-24-17-13-12-15(14-20(17)28(30)31)35(32,33)26-18-9-5-7-11-21(18)34-2/h4-14,26,29H,3H2,1-2H3/b25-24+
InChIKeyKGBQQFKUWYCBEG-OCOZRVBESA-N
MW495.52 g/mol
LogP5.50
Rot. Bonds8

About 4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide

4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide (PubChem CID 3358050) has the molecular formula C23H21N5O6S and a molecular weight of 495.52 g/mol. Its IUPAC name is 4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
PubChem CID3358050
Molecular FormulaC23H21N5O6S
Molecular Weight495.52 g/mol
Exact Mass495.12
IUPAC Name4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCCn1c(O)c(/N=N/c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C23H21N5O6S/c1-3-27-19-10-6-4-8-16(19)22(23(27)29)25-24-17-13-12-15(14-20(17)28(30)31)35(32,33)26-18-9-5-7-11-21(18)34-2/h4-14,26,29H,3H2,1-2H3/b25-24+
InChIKeyKGBQQFKUWYCBEG-OCOZRVBESA-N
XLogP5.50
TPSA148.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3252841
N-(2-methoxyphenyl)-3-nitro-4-[(2Z)-2-pentan-2-ylidenehydrazinyl]benzenesulfonamide
CID 9060745
1-ethyl-5-methyl-3-[(2-nitrophenyl)diazenyl]indol-2-ol
CID 135819452
4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide
CID 5009056
1,3-diethyl-N-(2-methoxyphenyl)-2-oxobenzimidazole-5-sulfonamide
CID 17252071
1-ethyl-3-[(3-nitrophenyl)diazenyl]indol-2-ol
CID 3899807
N-(1-ethyl-2-hydroxyindol-3-yl)imino-3,5-dinitrobenzamide
CID 3522953
4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135607771
4-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135679677
4-(2-cycloheptylidenehydrazinyl)-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3322676
N-(2-methoxyphenyl)-3-nitro-4-[2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 4164524
4-methoxy-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 4801341

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide (CID 3358050) is 4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide is CCn1c(O)c(/N=N/c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is KGBQQFKUWYCBEG-OCOZRVBESA-N. The full InChI is InChI=1S/C23H21N5O6S/c1-3-27-19-10-6-4-8-16(19)22(23(27)29)25-24-17-13-12-15(14-20(17)28(30)31)35(32,33)26-18-9-5-7-11-21(18)34-2/h4-14,26,29H,3H2,1-2H3/b25-24+.
What are the key properties of 4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 495.52 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3358050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).