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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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).