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

C25H28ClF6N3O6S2 — CID 161059626

IUPACN-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.CCCS(=O)(=O)c1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O3S.C12H12ClF3O3S/c1-3-4-23(21,22)10-5-7(2)8(11(20)19-12(17)18)6-9(10)13(14,15)16;1-3-4-20(18,19)10-5-7(2)8(11(13)17)6-9(10)12(14,15)16/h5-6H,3-4H2,1-2H3,(H4,17,18,19,20);5-6H,3-4H2,1-2H3
InChIKeyUDFNRCFFQAEOCR-UHFFFAOYSA-N
MW680.09 g/mol
LogP5.19
Rot. Bonds8

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

N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 161059626) has the molecular formula C25H28ClF6N3O6S2 and a molecular weight of 680.09 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID161059626
Molecular FormulaC25H28ClF6N3O6S2
Molecular Weight680.09 g/mol
Exact Mass679.10
IUPAC NameN-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.CCCS(=O)(=O)c1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O3S.C12H12ClF3O3S/c1-3-4-23(21,22)10-5-7(2)8(11(20)19-12(17)18)6-9(10)13(14,15)16;1-3-4-20(18,19)10-5-7(2)8(11(13)17)6-9(10)12(14,15)16/h5-6H,3-4H2,1-2H3,(H4,17,18,19,20);5-6H,3-4H2,1-2H3
InChIKeyUDFNRCFFQAEOCR-UHFFFAOYSA-N
XLogP5.19
TPSA166.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.09
LogP ≤ 55.19
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 N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride (CID 161059626) is N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride is CCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.CCCS(=O)(=O)c1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is UDFNRCFFQAEOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S.C12H12ClF3O3S/c1-3-4-23(21,22)10-5-7(2)8(11(20)19-12(17)18)6-9(10)13(14,15)16;1-3-4-20(18,19)10-5-7(2)8(11(13)17)6-9(10)12(14,15)16/h5-6H,3-4H2,1-2H3,(H4,17,18,19,20);5-6H,3-4H2,1-2H3.
What are the key properties of N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 680.09 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 161059626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).