2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate

C15H14N4O5S — CID 5084186

IUPAC2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate
SMILESNC(N)=[NH+]S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C15H14N4O5S/c16-15(17)19-25(23,24)10-7-5-9(6-8-10)18-13(20)11-3-1-2-4-12(11)14(21)22/h1-8H,(H,18,20)(H,21,22)(H4,16,17,19)
InChIKeyPPSWCAGEPFPFQK-UHFFFAOYSA-N
MW362.37 g/mol
LogP-2.65
Rot. Bonds5

About 2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate

2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate (PubChem CID 5084186) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is 2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Name2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate
PubChem CID5084186
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC Name2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate
SMILESNC(N)=[NH+]S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C15H14N4O5S/c16-15(17)19-25(23,24)10-7-5-9(6-8-10)18-13(20)11-3-1-2-4-12(11)14(21)22/h1-8H,(H,18,20)(H,21,22)(H4,16,17,19)
InChIKeyPPSWCAGEPFPFQK-UHFFFAOYSA-N
XLogP-2.65
TPSA169.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 5-2.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium
CID 7304437
2-[(4-carboxylatophenyl)carbamoyl]benzoate
CID 6936041
2-[[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 7068760
diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium
CID 2245261
[4-(benzenesulfonamido)phenyl]sulfonyl-(diaminomethylidene)azanium
CID 7048923
trisodium;2-[[4-(phosphonatomethyl)phenyl]carbamoyl]benzoate
CID 59817031
CID 59587869
CID 59587869
2-[(3-carbamoylphenyl)carbamoyl]benzoate
CID 3545155
diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium
CID 5079682
2-[(3,4-dichlorophenyl)carbamoyl]benzoate
CID 5106258
2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoate
CID 155766667
4-[(2-methylbenzoyl)amino]benzenesulfonyl chloride
CID 13467302

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate?
The IUPAC name of 2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate (CID 5084186) is 2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for 2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate?
The canonical SMILES for 2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate is NC(N)=[NH+]S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1.
What is the InChIKey of 2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate?
The InChIKey is PPSWCAGEPFPFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S/c16-15(17)19-25(23,24)10-7-5-9(6-8-10)18-13(20)11-3-1-2-4-12(11)14(21)22/h1-8H,(H,18,20)(H,21,22)(H4,16,17,19).
What are the key properties of 2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate?
2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate has a molecular weight of 362.37 g/mol, XLogP of -2.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 5084186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).