4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate

C15H14N3O5S- — CID 7609060

IUPAC4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate
SMILESC[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H15N3O5S/c1-10(11-2-5-14(6-3-11)24(16,22)23)17-9-12-8-13(18(20)21)4-7-15(12)19/h2-10,19H,1H3,(H2,16,22,23)/p-1/b17-9+/t10-/m1/s1
InChIKeyULZRFPRDLORYKT-IYPWXLATSA-M
MW348.36 g/mol
LogP1.50
Rot. Bonds5

About 4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate

4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate (PubChem CID 7609060) has the molecular formula C15H14N3O5S- and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate
PubChem CID7609060
Molecular FormulaC15H14N3O5S-
Molecular Weight348.36 g/mol
Exact Mass348.07
IUPAC Name4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate
SMILESC[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H15N3O5S/c1-10(11-2-5-14(6-3-11)24(16,22)23)17-9-12-8-13(18(20)21)4-7-15(12)19/h2-10,19H,1H3,(H2,16,22,23)/p-1/b17-9+/t10-/m1/s1
InChIKeyULZRFPRDLORYKT-IYPWXLATSA-M
XLogP1.50
TPSA138.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.50
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

2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate
CID 7610190
4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate
CID 7610586
2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate
CID 7608833
2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate
CID 7637601
4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824
4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
CID 7606188
tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
CID 139185610
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4646161
4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
CID 6998834
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate?
The IUPAC name of 4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate (CID 7609060) is 4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate.
What is the SMILES notation for 4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate?
The canonical SMILES for 4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate is C[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate?
The InChIKey is ULZRFPRDLORYKT-IYPWXLATSA-M. The full InChI is InChI=1S/C15H15N3O5S/c1-10(11-2-5-14(6-3-11)24(16,22)23)17-9-12-8-13(18(20)21)4-7-15(12)19/h2-10,19H,1H3,(H2,16,22,23)/p-1/b17-9+/t10-/m1/s1.
What are the key properties of 4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate?
4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate has a molecular weight of 348.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate is sourced from PubChem (CID 7609060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).