N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

C25H25N5O4S — CID 135614905

IUPACN-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCCc1cccc2c(/C=N/Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(C)cc3C)c[nH]c12
InChIInChI=1S/C25H25N5O4S/c1-4-18-6-5-7-21-19(14-26-25(18)21)15-27-28-23-11-9-20(30(31)32)13-24(23)35(33,34)29-22-10-8-16(2)12-17(22)3/h5-15,26,28-29H,4H2,1-3H3/b27-15+
InChIKeyXLYLJGYRKIHRCX-JFLMPSFJSA-N
MW491.57 g/mol
LogP5.50
Rot. Bonds8

About N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (PubChem CID 135614905) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
PubChem CID135614905
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC NameN-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCCc1cccc2c(/C=N/Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(C)cc3C)c[nH]c12
InChIInChI=1S/C25H25N5O4S/c1-4-18-6-5-7-21-19(14-26-25(18)21)15-27-28-23-11-9-20(30(31)32)13-24(23)35(33,34)29-22-10-8-16(2)12-17(22)3/h5-15,26,28-29H,4H2,1-3H3/b27-15+
InChIKeyXLYLJGYRKIHRCX-JFLMPSFJSA-N
XLogP5.50
TPSA129.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (CID 135614905) is N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is CCc1cccc2c(/C=N/Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(C)cc3C)c[nH]c12.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The InChIKey is XLYLJGYRKIHRCX-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-4-18-6-5-7-21-19(14-26-25(18)21)15-27-28-23-11-9-20(30(31)32)13-24(23)35(33,34)29-22-10-8-16(2)12-17(22)3/h5-15,26,28-29H,4H2,1-3H3/b27-15+.
What are the key properties of N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide has a molecular weight of 491.57 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 135614905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).