4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide

C21H16ClN5O5S — CID 5009056

IUPAC4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=N/c2c(O)n(Cc3ccccc3Cl)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16ClN5O5S/c22-16-7-3-1-5-13(16)12-26-18-8-4-2-6-15(18)20(21(26)28)25-24-17-10-9-14(33(23,31)32)11-19(17)27(29)30/h1-11,28H,12H2,(H2,23,31,32)/b25-24+
InChIKeyJUVQUCXRVSHXPV-OCOZRVBESA-N
MW485.91 g/mol
LogP5.02
Rot. Bonds6

About 4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide

4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide (PubChem CID 5009056) has the molecular formula C21H16ClN5O5S and a molecular weight of 485.91 g/mol. Its IUPAC name is 4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide
PubChem CID5009056
Molecular FormulaC21H16ClN5O5S
Molecular Weight485.91 g/mol
Exact Mass485.06
IUPAC Name4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=N/c2c(O)n(Cc3ccccc3Cl)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16ClN5O5S/c22-16-7-3-1-5-13(16)12-26-18-8-4-2-6-15(18)20(21(26)28)25-24-17-10-9-14(33(23,31)32)11-19(17)27(29)30/h1-11,28H,12H2,(H2,23,31,32)/b25-24+
InChIKeyJUVQUCXRVSHXPV-OCOZRVBESA-N
XLogP5.02
TPSA153.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.91
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]iminourea
CID 2406850
N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]iminobenzenesulfonamide
CID 2461663
4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3252841
4-[(1-ethyl-2-hydroxyindol-3-yl)diazenyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3358050
1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol
CID 157445350
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide
CID 3702673
1-methyl-3-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)diazenyl]indol-2-ol
CID 135898860
N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-4-nitrobenzamide
CID 135604124
2-chloro-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminobenzamide
CID 137172299
2-(2-chlorophenoxy)-N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]iminoacetamide
CID 135604198
N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-nitrobenzamide
CID 1098391
1-[(2-chlorophenyl)methyl]-4-hydroxyquinolin-2-one
CID 54679720

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide (CID 5009056) is 4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(/N=N/c2c(O)n(Cc3ccccc3Cl)c3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide?
The InChIKey is JUVQUCXRVSHXPV-OCOZRVBESA-N. The full InChI is InChI=1S/C21H16ClN5O5S/c22-16-7-3-1-5-13(16)12-26-18-8-4-2-6-15(18)20(21(26)28)25-24-17-10-9-14(33(23,31)32)11-19(17)27(29)30/h1-11,28H,12H2,(H2,23,31,32)/b25-24+.
What are the key properties of 4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide?
4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide has a molecular weight of 485.91 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 5009056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).