4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride

C13H20ClN3O4S2 — CID 23359303

IUPAC4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride
SMILESCCCCS(=O)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O.Cl
InChIInChI=1S/C13H19N3O4S2.ClH/c1-3-4-7-21(18)10-6-5-9(12(17)16-13(14)15)8-11(10)22(2,19)20;/h5-6,8H,3-4,7H2,1-2H3,(H4,14,15,16,17);1H
InChIKeyYSYHRZBIJDUDQQ-UHFFFAOYSA-N
MW381.91 g/mol
LogP0.83
Rot. Bonds6

About 4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride

4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride (PubChem CID 23359303) has the molecular formula C13H20ClN3O4S2 and a molecular weight of 381.91 g/mol. Its IUPAC name is 4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride
PubChem CID23359303
Molecular FormulaC13H20ClN3O4S2
Molecular Weight381.91 g/mol
Exact Mass381.06
IUPAC Name4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride
SMILESCCCCS(=O)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O.Cl
InChIInChI=1S/C13H19N3O4S2.ClH/c1-3-4-7-21(18)10-6-5-9(12(17)16-13(14)15)8-11(10)22(2,19)20;/h5-6,8H,3-4,7H2,1-2H3,(H4,14,15,16,17);1H
InChIKeyYSYHRZBIJDUDQQ-UHFFFAOYSA-N
XLogP0.83
TPSA132.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 50.83
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of 4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride (CID 23359303) is 4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for 4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for 4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride is CCCCS(=O)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O.Cl.
What is the InChIKey of 4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride?
The InChIKey is YSYHRZBIJDUDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S2.ClH/c1-3-4-7-21(18)10-6-5-9(12(17)16-13(14)15)8-11(10)22(2,19)20;/h5-6,8H,3-4,7H2,1-2H3,(H4,14,15,16,17);1H.
What are the key properties of 4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride?
4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride has a molecular weight of 381.91 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 23359303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).