4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide

C15H20F3N3O3S — CID 22445897

IUPAC4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
SMILESCCc1cc(S(=O)(=O)C(C)CC)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H20F3N3O3S/c1-4-8(3)25(23,24)12-6-9(5-2)10(13(22)21-14(19)20)7-11(12)15(16,17)18/h6-8H,4-5H2,1-3H3,(H4,19,20,21,22)
InChIKeyZQXPYSFTRRTILV-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.25
Rot. Bonds5

About 4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide

4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide (PubChem CID 22445897) has the molecular formula C15H20F3N3O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
PubChem CID22445897
Molecular FormulaC15H20F3N3O3S
Molecular Weight379.40 g/mol
Exact Mass379.12
IUPAC Name4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
SMILESCCc1cc(S(=O)(=O)C(C)CC)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H20F3N3O3S/c1-4-8(3)25(23,24)12-6-9(5-2)10(13(22)21-14(19)20)7-11(12)15(16,17)18/h6-8H,4-5H2,1-3H3,(H4,19,20,21,22)
InChIKeyZQXPYSFTRRTILV-UHFFFAOYSA-N
XLogP2.25
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.25
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 4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide (CID 22445897) is 4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide is CCc1cc(S(=O)(=O)C(C)CC)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide?
The InChIKey is ZQXPYSFTRRTILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3S/c1-4-8(3)25(23,24)12-6-9(5-2)10(13(22)21-14(19)20)7-11(12)15(16,17)18/h6-8H,4-5H2,1-3H3,(H4,19,20,21,22).
What are the key properties of 4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide?
4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide has a molecular weight of 379.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22445897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).