N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide

C19H21F3N4O3S — CID 18930173

IUPACN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide
SMILESCCc1cc(N(C)c2ccccc2C(F)(F)F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C19H21F3N4O3S/c1-4-11-9-15(26(2)14-8-6-5-7-13(14)19(20,21)22)16(30(3,28)29)10-12(11)17(27)25-18(23)24/h5-10H,4H2,1-3H3,(H4,23,24,25,27)
InChIKeyVMJMYNWILRMXRX-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.85
Rot. Bonds5

About N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide (PubChem CID 18930173) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide
PubChem CID18930173
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide
SMILESCCc1cc(N(C)c2ccccc2C(F)(F)F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C19H21F3N4O3S/c1-4-11-9-15(26(2)14-8-6-5-7-13(14)19(20,21)22)16(30(3,28)29)10-12(11)17(27)25-18(23)24/h5-10H,4H2,1-3H3,(H4,23,24,25,27)
InChIKeyVMJMYNWILRMXRX-UHFFFAOYSA-N
XLogP2.85
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 18927368
4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18930230
4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18930142
N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide
CID 22101398
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463750
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
4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 22445897
4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937147
4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 21463743
2-ethyl-4-(2-methoxy-N-methylanilino)-5-methylsulfonylbenzoyl chloride
CID 18930214
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 70192375

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide (CID 18930173) is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide is CCc1cc(N(C)c2ccccc2C(F)(F)F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide?
The InChIKey is VMJMYNWILRMXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-4-11-9-15(26(2)14-8-6-5-7-13(14)19(20,21)22)16(30(3,28)29)10-12(11)17(27)25-18(23)24/h5-10H,4H2,1-3H3,(H4,23,24,25,27).
What are the key properties of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide?
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide has a molecular weight of 442.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide is sourced from PubChem (CID 18930173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).