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

C29H36ClF6N3O6S2 — CID 160764676

IUPACN-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.CCCCCS(=O)(=O)c1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C15H20F3N3O3S.C14H16ClF3O3S/c1-3-4-5-6-25(23,24)12-7-9(2)10(13(22)21-14(19)20)8-11(12)15(16,17)18;1-3-4-5-6-22(20,21)12-7-9(2)10(13(15)19)8-11(12)14(16,17)18/h7-8H,3-6H2,1-2H3,(H4,19,20,21,22);7-8H,3-6H2,1-2H3
InChIKeyRYNHSJOGYOIRMS-UHFFFAOYSA-N
MW736.20 g/mol
LogP6.75
Rot. Bonds12

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

N-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride (PubChem CID 160764676) has the molecular formula C29H36ClF6N3O6S2 and a molecular weight of 736.20 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
PubChem CID160764676
Molecular FormulaC29H36ClF6N3O6S2
Molecular Weight736.20 g/mol
Exact Mass735.16
IUPAC NameN-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
SMILESCCCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.CCCCCS(=O)(=O)c1cc(C)c(C(=O)N=C(N)N)cc1C(F)(F)F
InChIInChI=1S/C15H20F3N3O3S.C14H16ClF3O3S/c1-3-4-5-6-25(23,24)12-7-9(2)10(13(22)21-14(19)20)8-11(12)15(16,17)18;1-3-4-5-6-22(20,21)12-7-9(2)10(13(15)19)8-11(12)14(16,17)18/h7-8H,3-6H2,1-2H3,(H4,19,20,21,22);7-8H,3-6H2,1-2H3
InChIKeyRYNHSJOGYOIRMS-UHFFFAOYSA-N
XLogP6.75
TPSA166.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.20
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of N-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride (CID 160764676) is N-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride is CCCCCS(=O)(=O)c1cc(C)c(C(=O)Cl)cc1C(F)(F)F.CCCCCS(=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-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is RYNHSJOGYOIRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3S.C14H16ClF3O3S/c1-3-4-5-6-25(23,24)12-7-9(2)10(13(22)21-14(19)20)8-11(12)15(16,17)18;1-3-4-5-6-22(20,21)12-7-9(2)10(13(15)19)8-11(12)14(16,17)18/h7-8H,3-6H2,1-2H3,(H4,19,20,21,22);7-8H,3-6H2,1-2H3.
What are the key properties of N-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride?
N-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 736.20 g/mol, XLogP of 6.75, 12 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-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 160764676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).