2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate

C14H12N3O5S- — CID 7637601

IUPAC2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate
SMILESCc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1S(N)(=O)=O
InChIInChI=1S/C14H13N3O5S/c1-9-2-3-11(7-14(9)23(15,21)22)16-8-10-6-12(17(19)20)4-5-13(10)18/h2-8,18H,1H3,(H2,15,21,22)/p-1/b16-8+
InChIKeyAFCXQDATPSRKKQ-LZYBPNLTSA-M
MW334.33 g/mol
LogP1.37
Rot. Bonds4

About 2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate

2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate (PubChem CID 7637601) has the molecular formula C14H12N3O5S- and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate
PubChem CID7637601
Molecular FormulaC14H12N3O5S-
Molecular Weight334.33 g/mol
Exact Mass334.05
IUPAC Name2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate
SMILESCc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1S(N)(=O)=O
InChIInChI=1S/C14H13N3O5S/c1-9-2-3-11(7-14(9)23(15,21)22)16-8-10-6-12(17(19)20)4-5-13(10)18/h2-8,18H,1H3,(H2,15,21,22)/p-1/b16-8+
InChIKeyAFCXQDATPSRKKQ-LZYBPNLTSA-M
XLogP1.37
TPSA138.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.37
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-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544
2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 2185227
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride
CID 159304937
4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate
CID 7609060
4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
CID 7568863
2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
CID 7605931
4-nitro-2-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]iminomethyl]phenolate
CID 7666863
5-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 135758620
2-chloro-N,N-diethyl-5-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135596128
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine
CID 5172630

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate (CID 7637601) is 2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate is Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate?
The InChIKey is AFCXQDATPSRKKQ-LZYBPNLTSA-M. The full InChI is InChI=1S/C14H13N3O5S/c1-9-2-3-11(7-14(9)23(15,21)22)16-8-10-6-12(17(19)20)4-5-13(10)18/h2-8,18H,1H3,(H2,15,21,22)/p-1/b16-8+.
What are the key properties of 2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate?
2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate has a molecular weight of 334.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7637601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).