3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid

C10H13N5O4S — CID 168603146

IUPAC3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(/N=C(\N)N=C(N)N)cc(C(=O)O)c1
InChIInChI=1S/C10H13N5O4S/c1-20(18,19)7-3-5(8(16)17)2-6(4-7)14-10(13)15-9(11)12/h2-4H,1H3,(H,16,17)(H6,11,12,13,14,15)
InChIKeyIIXYIXMAANWPGX-UHFFFAOYSA-N
MW299.31 g/mol
LogP-0.99
Rot. Bonds3

About 3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid

3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid (PubChem CID 168603146) has the molecular formula C10H13N5O4S and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid
PubChem CID168603146
Molecular FormulaC10H13N5O4S
Molecular Weight299.31 g/mol
Exact Mass299.07
IUPAC Name3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(/N=C(\N)N=C(N)N)cc(C(=O)O)c1
InChIInChI=1S/C10H13N5O4S/c1-20(18,19)7-3-5(8(16)17)2-6(4-7)14-10(13)15-9(11)12/h2-4H,1H3,(H,16,17)(H6,11,12,13,14,15)
InChIKeyIIXYIXMAANWPGX-UHFFFAOYSA-N
XLogP-0.99
TPSA174.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-(diaminomethylidene)-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]guanidine
CID 168604054
3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid
CID 58802566
4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid
CID 168602736
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
bis(1-(diaminomethylidene)-2-(3,5-dimethylphenyl)guanidine);ethene
CID 70011806
1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
CID 168603187
1-(diaminomethylidene)-2-(3-piperidin-1-ylsulfonylphenyl)guanidine
CID 168602495
1-(diaminomethylidene)-2-(3,5-dimethoxyphenyl)guanidine
CID 2730282
3-methyl-5-methylsulfonylbenzamide
CID 58154492
2-(3-methylsulfonylphenyl)guanidine;nitric acid
CID 67269255
4-[[amino-(diaminomethylideneamino)methylidene]amino]-N,N-di(propan-2-yl)benzamide
CID 24834253
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid (CID 168603146) is 3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(/N=C(\N)N=C(N)N)cc(C(=O)O)c1.
What is the InChIKey of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid?
The InChIKey is IIXYIXMAANWPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4S/c1-20(18,19)7-3-5(8(16)17)2-6(4-7)14-10(13)15-9(11)12/h2-4H,1H3,(H,16,17)(H6,11,12,13,14,15).
What are the key properties of 3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid?
3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid has a molecular weight of 299.31 g/mol, XLogP of -0.99, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 168603146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).