4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide

C16H14F3N3O3S — CID 18927419

IUPAC4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H14F3N3O3S/c1-9-7-13(26(24,25)10-5-3-2-4-6-10)12(16(17,18)19)8-11(9)14(23)22-15(20)21/h2-8H,1H3,(H4,20,21,22,23)
InChIKeyVPTDAIZTXCJIFS-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.26
Rot. Bonds3

About 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide

4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide (PubChem CID 18927419) has the molecular formula C16H14F3N3O3S and a molecular weight of 385.37 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
PubChem CID18927419
Molecular FormulaC16H14F3N3O3S
Molecular Weight385.37 g/mol
Exact Mass385.07
IUPAC Name4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H14F3N3O3S/c1-9-7-13(26(24,25)10-5-3-2-4-6-10)12(16(17,18)19)8-11(9)14(23)22-15(20)21/h2-8H,1H3,(H4,20,21,22,23)
InChIKeyVPTDAIZTXCJIFS-UHFFFAOYSA-N
XLogP2.26
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.26
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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Related Compounds

4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
CID 159287483
4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 18927180
N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 18927074
N-(diaminomethylidene)-2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-propylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 161059626
4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 158201155
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18927176
N-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 160764676
4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18925711
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 159850498
4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
CID 18927333
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 18927353
N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide
CID 15290113

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide (CID 18927419) is 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide is Cc1cc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is VPTDAIZTXCJIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3S/c1-9-7-13(26(24,25)10-5-3-2-4-6-10)12(16(17,18)19)8-11(9)14(23)22-15(20)21/h2-8H,1H3,(H4,20,21,22,23).
What are the key properties of 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide?
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 385.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 18927419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).