4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride

C27H32ClF6N3O6S2 — CID 158201155

IUPAC4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.CCCCS(=O)(=O)c1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O3S.C13H14ClF3O3S/c1-3-4-5-24(22,23)11-6-8(2)9(12(21)20-13(18)19)7-10(11)14(15,16)17;1-3-4-5-21(19,20)11-6-8(2)9(12(14)18)7-10(11)13(15,16)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21);6-7H,3-5H2,1-2H3
InChIKeyGAYIFUMWKOEMQL-UHFFFAOYSA-N
MW708.14 g/mol
LogP5.97
Rot. Bonds10

About 4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride

4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 158201155) has the molecular formula C27H32ClF6N3O6S2 and a molecular weight of 708.14 g/mol. Its IUPAC name is 4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID158201155
Molecular FormulaC27H32ClF6N3O6S2
Molecular Weight708.14 g/mol
Exact Mass707.13
IUPAC Name4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.CCCCS(=O)(=O)c1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O3S.C13H14ClF3O3S/c1-3-4-5-24(22,23)11-6-8(2)9(12(21)20-13(18)19)7-10(11)14(15,16)17;1-3-4-5-21(19,20)11-6-8(2)9(12(14)18)7-10(11)13(15,16)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21);6-7H,3-5H2,1-2H3
InChIKeyGAYIFUMWKOEMQL-UHFFFAOYSA-N
XLogP5.97
TPSA166.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.14
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride (CID 158201155) is 4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride is CCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.CCCCS(=O)(=O)c1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F.
What is the InChIKey of 4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is GAYIFUMWKOEMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3S.C13H14ClF3O3S/c1-3-4-5-24(22,23)11-6-8(2)9(12(21)20-13(18)19)7-10(11)14(15,16)17;1-3-4-5-21(19,20)11-6-8(2)9(12(14)18)7-10(11)13(15,16)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21);6-7H,3-5H2,1-2H3.
What are the key properties of 4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride?
4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 708.14 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 158201155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).