4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate

C14H11ClN3O5S- — CID 7606115

IUPAC4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate
SMILESNS(=O)(=O)c1ccc(C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1
InChIInChI=1S/C14H12ClN3O5S/c15-11-5-10(14(19)13(6-11)18(20)21)8-17-7-9-1-3-12(4-2-9)24(16,22)23/h1-6,8,19H,7H2,(H2,16,22,23)/p-1/b17-8+
InChIKeyGVHJDGIDYIUEIJ-CAOOACKPSA-M
MW368.78 g/mol
LogP1.59
Rot. Bonds5

About 4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate

4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate (PubChem CID 7606115) has the molecular formula C14H11ClN3O5S- and a molecular weight of 368.78 g/mol. Its IUPAC name is 4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate.

Molecular Properties

Compound Name4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate
PubChem CID7606115
Molecular FormulaC14H11ClN3O5S-
Molecular Weight368.78 g/mol
Exact Mass368.01
IUPAC Name4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate
SMILESNS(=O)(=O)c1ccc(C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1
InChIInChI=1S/C14H12ClN3O5S/c15-11-5-10(14(19)13(6-11)18(20)21)8-17-7-9-1-3-12(4-2-9)24(16,22)23/h1-6,8,19H,7H2,(H2,16,22,23)/p-1/b17-8+
InChIKeyGVHJDGIDYIUEIJ-CAOOACKPSA-M
XLogP1.59
TPSA138.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 51.59
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

4-chloro-2-[2-(3-fluorophenyl)ethyliminomethyl]-6-nitrophenolate
CID 7505767
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
4-chloro-2,6-dinitrophenolate
CID 36690453
4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate
CID 7606414
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
2-(1,3-benzodioxol-5-ylmethyliminomethyl)-4-chloro-6-nitrophenol
CID 4857610
4-chloro-2-[[(1R)-1-(4-fluorophenyl)ethyl]iminomethyl]-6-nitrophenolate
CID 7607922
4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916
4-chloro-2-nitro-6-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]phenolate
CID 7415322
4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate
CID 7610126
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate
CID 7505665

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate?
The IUPAC name of 4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate (CID 7606115) is 4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate.
What is the SMILES notation for 4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate?
The canonical SMILES for 4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate is NS(=O)(=O)c1ccc(C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1.
What is the InChIKey of 4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate?
The InChIKey is GVHJDGIDYIUEIJ-CAOOACKPSA-M. The full InChI is InChI=1S/C14H12ClN3O5S/c15-11-5-10(14(19)13(6-11)18(20)21)8-17-7-9-1-3-12(4-2-9)24(16,22)23/h1-6,8,19H,7H2,(H2,16,22,23)/p-1/b17-8+.
What are the key properties of 4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate?
4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate has a molecular weight of 368.78 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate is sourced from PubChem (CID 7606115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).