4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate

C17H17ClN3O5S- — CID 7505665

IUPAC4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate
SMILESCc1cc(S(=O)(=O)N(C)C)cc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1C
InChIInChI=1S/C17H18ClN3O5S/c1-10-5-14(27(25,26)20(3)4)8-15(11(10)2)19-9-12-6-13(18)7-16(17(12)22)21(23)24/h5-9,22H,1-4H3/p-1/b19-9+
InChIKeySWFPSDLRWHTQBF-DJKKODMXSA-M
MW410.86 g/mol
LogP2.94
Rot. Bonds5

About 4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate

4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate (PubChem CID 7505665) has the molecular formula C17H17ClN3O5S- and a molecular weight of 410.86 g/mol. Its IUPAC name is 4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate
PubChem CID7505665
Molecular FormulaC17H17ClN3O5S-
Molecular Weight410.86 g/mol
Exact Mass410.06
IUPAC Name4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate
SMILESCc1cc(S(=O)(=O)N(C)C)cc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1C
InChIInChI=1S/C17H18ClN3O5S/c1-10-5-14(27(25,26)20(3)4)8-15(11(10)2)19-9-12-6-13(18)7-16(17(12)22)21(23)24/h5-9,22H,1-4H3/p-1/b19-9+
InChIKeySWFPSDLRWHTQBF-DJKKODMXSA-M
XLogP2.94
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.94
H-Bond Donors ≤ 50
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-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
CID 7607837
4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7606032
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
CID 7034126
4-chloro-2,6-dinitrophenolate
CID 36690453
2-[(2,5-dimethylphenyl)iminomethyl]-4-methyl-6-nitrophenolate
CID 7067911
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
4-chloro-2-nitro-6-[(4-sulfamoylphenyl)methyliminomethyl]phenolate
CID 7606115
4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate
CID 7114221

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate (CID 7505665) is 4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate is Cc1cc(S(=O)(=O)N(C)C)cc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1C.
What is the InChIKey of 4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate?
The InChIKey is SWFPSDLRWHTQBF-DJKKODMXSA-M. The full InChI is InChI=1S/C17H18ClN3O5S/c1-10-5-14(27(25,26)20(3)4)8-15(11(10)2)19-9-12-6-13(18)7-16(17(12)22)21(23)24/h5-9,22H,1-4H3/p-1/b19-9+.
What are the key properties of 4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate?
4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate has a molecular weight of 410.86 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7505665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).