methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate

C16H20N4O7S2 — CID 20575431

IUPACmethanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCNS(=O)(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.CS(=O)(=O)O
InChIInChI=1S/C15H16N4O4S.CH4O3S/c1-18-24(21,22)13-8-6-12(7-9-13)23-14(20)10-2-4-11(5-3-10)19-15(16)17;1-5(2,3)4/h2-9,18H,1H3,(H4,16,17,19);1H3,(H,2,3,4)
InChIKeyXPILFDWBEHOPJO-UHFFFAOYSA-N
MW444.49 g/mol
LogP0.22
Rot. Bonds5

About methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate

methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 20575431) has the molecular formula C16H20N4O7S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Namemethanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID20575431
Molecular FormulaC16H20N4O7S2
Molecular Weight444.49 g/mol
Exact Mass444.08
IUPAC Namemethanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCNS(=O)(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.CS(=O)(=O)O
InChIInChI=1S/C15H16N4O4S.CH4O3S/c1-18-24(21,22)13-8-6-12(7-9-13)23-14(20)10-2-4-11(5-3-10)19-15(16)17;1-5(2,3)4/h2-9,18H,1H3,(H4,16,17,19);1H3,(H,2,3,4)
InChIKeyXPILFDWBEHOPJO-UHFFFAOYSA-N
XLogP0.22
TPSA191.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 50.22
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-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
CID 10342645
[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
[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57078476
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
4-(methylsulfamoyl)benzamide
CID 43241290
(2-methoxyphenyl) 4-(methylsulfamoyl)benzoate
CID 51112542
[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 10549475

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate (CID 20575431) is methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate is CNS(=O)(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is XPILFDWBEHOPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S.CH4O3S/c1-18-24(21,22)13-8-6-12(7-9-13)23-14(20)10-2-4-11(5-3-10)19-15(16)17;1-5(2,3)4/h2-9,18H,1H3,(H4,16,17,19);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate?
methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 444.49 g/mol, XLogP of 0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 20575431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).