N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

C14H12ClN3O6S — CID 136873525

IUPACN-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(Cl)c1O
InChIInChI=1S/C14H12ClN3O6S/c1-24-13-6-9(5-12(15)14(13)19)8-16-17-25(22,23)11-4-2-3-10(7-11)18(20)21/h2-8,17,19H,1H3/b16-8+
InChIKeyAVFPQVXBJPAGPZ-LZYBPNLTSA-N
MW385.79 g/mol
LogP2.27
Rot. Bonds6

About N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 136873525) has the molecular formula C14H12ClN3O6S and a molecular weight of 385.79 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID136873525
Molecular FormulaC14H12ClN3O6S
Molecular Weight385.79 g/mol
Exact Mass385.01
IUPAC NameN-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(Cl)c1O
InChIInChI=1S/C14H12ClN3O6S/c1-24-13-6-9(5-12(15)14(13)19)8-16-17-25(22,23)11-4-2-3-10(7-11)18(20)21/h2-8,17,19H,1H3/b16-8+
InChIKeyAVFPQVXBJPAGPZ-LZYBPNLTSA-N
XLogP2.27
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517359
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517346
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517273
N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517343
N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 3881304
2-chloro-6-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135589325
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 136873511
N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide
CID 136873641
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135873358
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6910107

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (CID 136873525) is N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is COc1cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(Cl)c1O.
What is the InChIKey of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is AVFPQVXBJPAGPZ-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H12ClN3O6S/c1-24-13-6-9(5-12(15)14(13)19)8-16-17-25(22,23)11-4-2-3-10(7-11)18(20)21/h2-8,17,19H,1H3/b16-8+.
What are the key properties of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 385.79 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 136873525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).