N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide

C33H29N5O4S — CID 6006499

IUPACN-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C)c1
InChIInChI=1S/C33H29N5O4S/c1-24-13-19-31(25(2)21-24)36-43(41,42)33-22-30(38(39)40)18-20-32(33)35-34-23-26-14-16-29(17-15-26)37(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-23,35-36H,1-2H3/b34-23-
InChIKeyXWCGUMKLFJLFSM-XSVYLIDLSA-N
MW591.69 g/mol
LogP7.93
Rot. Bonds10

About N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide

N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide (PubChem CID 6006499) has the molecular formula C33H29N5O4S and a molecular weight of 591.69 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide
PubChem CID6006499
Molecular FormulaC33H29N5O4S
Molecular Weight591.69 g/mol
Exact Mass591.19
IUPAC NameN-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C)c1
InChIInChI=1S/C33H29N5O4S/c1-24-13-19-31(25(2)21-24)36-43(41,42)33-22-30(38(39)40)18-20-32(33)35-34-23-26-14-16-29(17-15-26)37(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-23,35-36H,1-2H3/b34-23-
InChIKeyXWCGUMKLFJLFSM-XSVYLIDLSA-N
XLogP7.93
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[(2Z)-2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 6303211
2-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 3349843
2-[(2Z)-2-benzylidenehydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 6037118
N-(2-chlorophenyl)-5-nitro-2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4653257
2-[[2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 4694005
2-[[2-[(2E)-2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6187961
2-[[2-[(2E)-2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6279634
N-(2,4-dimethylphenyl)-2-[(2E)-2-[(7-ethyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135614905
2-(2-cyclopentylidenehydrazinyl)-N-(2,4-dimethylphenyl)-5-nitrobenzenesulfonamide
CID 7939242
2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6535450
N-(2,4-dimethylphenyl)-2-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3985316
N-[4-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 6511098

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide (CID 6006499) is N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide?
The InChIKey is XWCGUMKLFJLFSM-XSVYLIDLSA-N. The full InChI is InChI=1S/C33H29N5O4S/c1-24-13-19-31(25(2)21-24)36-43(41,42)33-22-30(38(39)40)18-20-32(33)35-34-23-26-14-16-29(17-15-26)37(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-23,35-36H,1-2H3/b34-23-.
What are the key properties of N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide?
N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 591.69 g/mol, XLogP of 7.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-5-nitro-2-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 6006499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).