3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid

C10H13N3O4S — CID 506100

IUPAC3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)O)cc1N=C(N)N
InChIInChI=1S/C10H13N3O4S/c1-18(16,17)5-7-3-2-6(9(14)15)4-8(7)13-10(11)12/h2-4H,5H2,1H3,(H,14,15)(H4,11,12,13)
InChIKeyUULVRJLOLNHGCU-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.17
Rot. Bonds4

About 3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid

3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid (PubChem CID 506100) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid
PubChem CID506100
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid
SMILESCS(=O)(=O)Cc1ccc(C(=O)O)cc1N=C(N)N
InChIInChI=1S/C10H13N3O4S/c1-18(16,17)5-7-3-2-6(9(14)15)4-8(7)13-10(11)12/h2-4H,5H2,1H3,(H,14,15)(H4,11,12,13)
InChIKeyUULVRJLOLNHGCU-UHFFFAOYSA-N
XLogP-0.17
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
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

3-[(Ethylsulfonyl)amino]benzoic acid
CID 836756
3-(Methylsulphonylamino)benzoic acid
CID 225772
3-Guanidino-4-sulfamoyl-benzoic acid
CID 506097
3-Guanidinobenzoic acid
CID 506071
3-Guanidino-4-(methylsulfinylmethyl)benzoic acid
CID 506099
3-(Phenylmethanesulfonamido)benzoic acid
CID 8512303
3-(2-Ethyl-isothioureido)-benzoic acid; hydriodide
CID 10823019
4-Methyl-3-[(methylsulfonyl)amino]benzoic acid
CID 16777033
3-(Nonylsulfonylamino)benzoic acid
CID 44138697
2,2-Dioxo-1,3-dihydro-2lambda6,1-benzothiazole-6-carboxylic acid
CID 45480242
Benzoic acid, 3-[(aminoiminomethyl)amino]-4-(2-hydroxyethyl)-
CID 506098
3-(Ethylsulfonamido)-4-methylbenzoic acid
CID 2100649

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid?
The IUPAC name of 3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid (CID 506100) is 3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid?
The canonical SMILES for 3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid is CS(=O)(=O)Cc1ccc(C(=O)O)cc1N=C(N)N.
What is the InChIKey of 3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid?
The InChIKey is UULVRJLOLNHGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-18(16,17)5-7-3-2-6(9(14)15)4-8(7)13-10(11)12/h2-4H,5H2,1H3,(H,14,15)(H4,11,12,13).
What are the key properties of 3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid?
3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid has a molecular weight of 271.30 g/mol, XLogP of -0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 506100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).