(4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate

C10H13N3O6S2 — CID 57252440

IUPAC(4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)OC(=O)CN=C(N)N)cc1
InChIInChI=1S/C10H13N3O6S2/c1-20(15,16)7-2-4-8(5-3-7)21(17,18)19-9(14)6-13-10(11)12/h2-5H,6H2,1H3,(H4,11,12,13)
InChIKeyDZEGHSRNUYCCGV-UHFFFAOYSA-N
MW335.36 g/mol
LogP-1.40
Rot. Bonds5

About (4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate

(4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate (PubChem CID 57252440) has the molecular formula C10H13N3O6S2 and a molecular weight of 335.36 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate
PubChem CID57252440
Molecular FormulaC10H13N3O6S2
Molecular Weight335.36 g/mol
Exact Mass335.02
IUPAC Name(4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)OC(=O)CN=C(N)N)cc1
InChIInChI=1S/C10H13N3O6S2/c1-20(15,16)7-2-4-8(5-3-7)21(17,18)19-9(14)6-13-10(11)12/h2-5H,6H2,1H3,(H4,11,12,13)
InChIKeyDZEGHSRNUYCCGV-UHFFFAOYSA-N
XLogP-1.40
TPSA158.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;sulfamoyl 2-(diaminomethylideneamino)acetate
CID 174544553
1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 83035929
(4-methylphenyl)sulfonyl 2-hydroxyacetate
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methylsulfonyl 2-(4-methylsulfonylphenyl)acetate
CID 91440491
4-methylsulfonylbenzamide;hydrochloride
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(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
(5-methylsulfonyl-2-pyridinyl)methyl carbamate
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4-(4-methylsulfonylphenyl)butanamide
CID 66848825
(4-methylsulfonylphenyl)methyl carbonochloridate
CID 87610432
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
4-methylsulfonylbenzohydrazide
CID 11042107
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate?
The IUPAC name of (4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate (CID 57252440) is (4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for (4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate?
The canonical SMILES for (4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate is CS(=O)(=O)c1ccc(S(=O)(=O)OC(=O)CN=C(N)N)cc1.
What is the InChIKey of (4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate?
The InChIKey is DZEGHSRNUYCCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6S2/c1-20(15,16)7-2-4-8(5-3-7)21(17,18)19-9(14)6-13-10(11)12/h2-5H,6H2,1H3,(H4,11,12,13).
What are the key properties of (4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate?
(4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate has a molecular weight of 335.36 g/mol, XLogP of -1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 57252440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).