methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate

C15H18N4O7S2 — CID 10342645

IUPACmethanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
SMILESCS(=O)(=O)O.NC(N)=Nc1ccc(C(=O)Oc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C14H14N4O4S.CH4O3S/c15-14(16)18-10-3-1-9(2-4-10)13(19)22-11-5-7-12(8-6-11)23(17,20)21;1-5(2,3)4/h1-8H,(H4,15,16,18)(H2,17,20,21);1H3,(H,2,3,4)
InChIKeyOSILTPUZIFPGFS-UHFFFAOYSA-N
MW430.46 g/mol
LogP-0.04
Rot. Bonds4

About methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate

methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate (PubChem CID 10342645) has the molecular formula C15H18N4O7S2 and a molecular weight of 430.46 g/mol. Its IUPAC name is methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Namemethanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
PubChem CID10342645
Molecular FormulaC15H18N4O7S2
Molecular Weight430.46 g/mol
Exact Mass430.06
IUPAC Namemethanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
SMILESCS(=O)(=O)O.NC(N)=Nc1ccc(C(=O)Oc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C14H14N4O4S.CH4O3S/c15-14(16)18-10-3-1-9(2-4-10)13(19)22-11-5-7-12(8-6-11)23(17,20)21;1-5(2,3)4/h1-8H,(H4,15,16,18)(H2,17,20,21);1H3,(H,2,3,4)
InChIKeyOSILTPUZIFPGFS-UHFFFAOYSA-N
XLogP-0.04
TPSA205.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575431
[4-[ethyl(methyl)sulfamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575328
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[4-[ethyl(propan-2-yl)sulfamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575364
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
3-(4-sulfamoylphenyl)propyl 4-(diaminomethylideneamino)benzoate
CID 57220716
4-aminobenzenesulfonamide;2-(4-sulfamoylphenyl)guanidine
CID 69140999
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274
[4-[1-oxo-1-(propan-2-ylamino)butan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57279430

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate?
The IUPAC name of methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate (CID 10342645) is methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate is CS(=O)(=O)O.NC(N)=Nc1ccc(C(=O)Oc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate?
The InChIKey is OSILTPUZIFPGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S.CH4O3S/c15-14(16)18-10-3-1-9(2-4-10)13(19)22-11-5-7-12(8-6-11)23(17,20)21;1-5(2,3)4/h1-8H,(H4,15,16,18)(H2,17,20,21);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate?
methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate has a molecular weight of 430.46 g/mol, XLogP of -0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 10342645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).