2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid

C11H15N5O7S2 — CID 146034055

IUPAC2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid
SMILESCS(=O)(=O)NCc1ccc(C(=O)O)c(S(=O)(=O)NC(=O)N=C(N)N)c1
InChIInChI=1S/C11H15N5O7S2/c1-24(20,21)14-5-6-2-3-7(9(17)18)8(4-6)25(22,23)16-11(19)15-10(12)13/h2-4,14H,5H2,1H3,(H,17,18)(H5,12,13,15,16,19)
InChIKeyLTPHNEVAZNBIID-UHFFFAOYSA-N
MW393.40 g/mol
LogP-1.89
Rot. Bonds6

About 2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid

2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid (PubChem CID 146034055) has the molecular formula C11H15N5O7S2 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid.

Molecular Properties

Compound Name2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid
PubChem CID146034055
Molecular FormulaC11H15N5O7S2
Molecular Weight393.40 g/mol
Exact Mass393.04
IUPAC Name2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid
SMILESCS(=O)(=O)NCc1ccc(C(=O)O)c(S(=O)(=O)NC(=O)N=C(N)N)c1
InChIInChI=1S/C11H15N5O7S2/c1-24(20,21)14-5-6-2-3-7(9(17)18)8(4-6)25(22,23)16-11(19)15-10(12)13/h2-4,14H,5H2,1H3,(H,17,18)(H5,12,13,15,16,19)
InChIKeyLTPHNEVAZNBIID-UHFFFAOYSA-N
XLogP-1.89
TPSA211.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid?
The IUPAC name of 2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid (CID 146034055) is 2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid.
What is the SMILES notation for 2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid?
The canonical SMILES for 2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid is CS(=O)(=O)NCc1ccc(C(=O)O)c(S(=O)(=O)NC(=O)N=C(N)N)c1.
What is the InChIKey of 2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid?
The InChIKey is LTPHNEVAZNBIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O7S2/c1-24(20,21)14-5-6-2-3-7(9(17)18)8(4-6)25(22,23)16-11(19)15-10(12)13/h2-4,14H,5H2,1H3,(H,17,18)(H5,12,13,15,16,19).
What are the key properties of 2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid?
2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid has a molecular weight of 393.40 g/mol, XLogP of -1.89, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylidenecarbamoylsulfamoyl)-4-(methanesulfonamidomethyl)benzoic acid is sourced from PubChem (CID 146034055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).