2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide

C13H18BrN3O3S — CID 22377199

IUPAC2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide
SMILESCCC(C)c1cc(Br)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C13H18BrN3O3S/c1-4-7(2)8-5-10(14)9(12(18)17-13(15)16)6-11(8)21(3,19)20/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyJUSAESHBEVDRFC-UHFFFAOYSA-N
MW376.28 g/mol
LogP1.78
Rot. Bonds4

About 2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide

2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide (PubChem CID 22377199) has the molecular formula C13H18BrN3O3S and a molecular weight of 376.28 g/mol. Its IUPAC name is 2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide
PubChem CID22377199
Molecular FormulaC13H18BrN3O3S
Molecular Weight376.28 g/mol
Exact Mass375.03
IUPAC Name2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide
SMILESCCC(C)c1cc(Br)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C13H18BrN3O3S/c1-4-7(2)8-5-10(14)9(12(18)17-13(15)16)6-11(8)21(3,19)20/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyJUSAESHBEVDRFC-UHFFFAOYSA-N
XLogP1.78
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide?
The IUPAC name of 2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide (CID 22377199) is 2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide.
What is the SMILES notation for 2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide?
The canonical SMILES for 2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide is CCC(C)c1cc(Br)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of 2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide?
The InChIKey is JUSAESHBEVDRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3S/c1-4-7(2)8-5-10(14)9(12(18)17-13(15)16)6-11(8)21(3,19)20/h5-7H,4H2,1-3H3,(H4,15,16,17,18).
What are the key properties of 2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide?
2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide has a molecular weight of 376.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide is sourced from PubChem (CID 22377199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).