[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate

C14H12N4O6S — CID 2267655

IUPAC[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
SMILESNC(=O)NN=Cc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O6S/c15-14(19)17-16-9-10-3-1-2-4-13(10)24-25(22,23)12-7-5-11(6-8-12)18(20)21/h1-9H,(H3,15,17,19)
InChIKeyIEEJRXRJMUKABA-UHFFFAOYSA-N
MW364.34 g/mol
LogP1.36
Rot. Bonds6

About [2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate

[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 2267655) has the molecular formula C14H12N4O6S and a molecular weight of 364.34 g/mol. Its IUPAC name is [2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID2267655
Molecular FormulaC14H12N4O6S
Molecular Weight364.34 g/mol
Exact Mass364.05
IUPAC Name[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
SMILESNC(=O)NN=Cc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O6S/c15-14(19)17-16-9-10-3-1-2-4-13(10)24-25(22,23)12-7-5-11(6-8-12)18(20)21/h1-9H,(H3,15,17,19)
InChIKeyIEEJRXRJMUKABA-UHFFFAOYSA-N
XLogP1.36
TPSA153.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3127361
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
CID 171348518
[1-[[(4-aminobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-nitrobenzenesulfonate
CID 3258149
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
(2-acetamidophenyl) 4-nitrobenzenesulfonate
CID 26947571
2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid
CID 168532409
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
[(2-iodo-3-nitrophenyl)methylideneamino]urea
CID 168533662

Frequently Asked Questions

What is the IUPAC name of [2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate (CID 2267655) is [2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate is NC(=O)NN=Cc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is IEEJRXRJMUKABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O6S/c15-14(19)17-16-9-10-3-1-2-4-13(10)24-25(22,23)12-7-5-11(6-8-12)18(20)21/h1-9H,(H3,15,17,19).
What are the key properties of [2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate?
[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 364.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 2267655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).