4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide

C17H15ClF3N3O3S — CID 18927180

IUPAC4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
SMILESCCc1cc(S(=O)(=O)c2ccccc2Cl)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H15ClF3N3O3S/c1-2-9-7-14(28(26,27)13-6-4-3-5-12(13)18)11(17(19,20)21)8-10(9)15(25)24-16(22)23/h3-8H,2H2,1H3,(H4,22,23,24,25)
InChIKeyCQXWKBCHKYKFGY-UHFFFAOYSA-N
MW433.84 g/mol
LogP3.17
Rot. Bonds4

About 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide

4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide (PubChem CID 18927180) has the molecular formula C17H15ClF3N3O3S and a molecular weight of 433.84 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
PubChem CID18927180
Molecular FormulaC17H15ClF3N3O3S
Molecular Weight433.84 g/mol
Exact Mass433.05
IUPAC Name4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
SMILESCCc1cc(S(=O)(=O)c2ccccc2Cl)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H15ClF3N3O3S/c1-2-9-7-14(28(26,27)13-6-4-3-5-12(13)18)11(17(19,20)21)8-10(9)15(25)24-16(22)23/h3-8H,2H2,1H3,(H4,22,23,24,25)
InChIKeyCQXWKBCHKYKFGY-UHFFFAOYSA-N
XLogP3.17
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 53.17
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-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 22445897
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18927419
4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
CID 18927333
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 18927368
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide
CID 18930173
4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 21463743
N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide
CID 22101398
N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide
CID 18927432
2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 18925748
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide
CID 18927162
4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 18927332

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide (CID 18927180) is 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide is CCc1cc(S(=O)(=O)c2ccccc2Cl)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide?
The InChIKey is CQXWKBCHKYKFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3S/c1-2-9-7-14(28(26,27)13-6-4-3-5-12(13)18)11(17(19,20)21)8-10(9)15(25)24-16(22)23/h3-8H,2H2,1H3,(H4,22,23,24,25).
What are the key properties of 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide?
4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide has a molecular weight of 433.84 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 18927180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).