N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C16H16ClN3O5S — CID 8826023

IUPACN-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(Cl)cc1/C(C)=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O5S/c1-10-4-6-13(9-15(10)20(21)22)26(23,24)19-18-11(2)14-8-12(17)5-7-16(14)25-3/h4-9,19H,1-3H3/b18-11-
InChIKeyXBHRSXFRCFWWFI-WQRHYEAKSA-N
MW397.84 g/mol
LogP3.27
Rot. Bonds6

About N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 8826023) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID8826023
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC NameN-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(Cl)cc1/C(C)=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O5S/c1-10-4-6-13(9-15(10)20(21)22)26(23,24)19-18-11(2)14-8-12(17)5-7-16(14)25-3/h4-9,19H,1-3H3/b18-11-
InChIKeyXBHRSXFRCFWWFI-WQRHYEAKSA-N
XLogP3.27
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.27
H-Bond Donors ≤ 51
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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Related Compounds

N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 18266925
N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5032601
N-[(E)-1-cyclohexylethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 46803826
4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639523
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 51345475
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 51345513
methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824340
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891802
2,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethylideneamino]benzenesulfonamide
CID 3288647
4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 71878117
4-methyl-3-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzenesulfonamide
CID 9070341
N-[(Z)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,4-dimethoxybenzenesulfonamide
CID 135958231

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 8826023) is N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide is COc1ccc(Cl)cc1/C(C)=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XBHRSXFRCFWWFI-WQRHYEAKSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c1-10-4-6-13(9-15(10)20(21)22)26(23,24)19-18-11(2)14-8-12(17)5-7-16(14)25-3/h4-9,19H,1-3H3/b18-11-.
What are the key properties of N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 397.84 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 8826023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).