N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide

C18H18F3N3O3S2 — CID 18927368

IUPACN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide
SMILESCCc1cc(Sc2ccccc2C(F)(F)F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H18F3N3O3S2/c1-3-10-8-14(28-13-7-5-4-6-12(13)18(19,20)21)15(29(2,26)27)9-11(10)16(25)24-17(22)23/h4-9H,3H2,1-2H3,(H4,22,23,24,25)
InChIKeyCGSVORHSABROOF-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.24
Rot. Bonds5

About N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide (PubChem CID 18927368) has the molecular formula C18H18F3N3O3S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide
PubChem CID18927368
Molecular FormulaC18H18F3N3O3S2
Molecular Weight445.49 g/mol
Exact Mass445.07
IUPAC NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide
SMILESCCc1cc(Sc2ccccc2C(F)(F)F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H18F3N3O3S2/c1-3-10-8-14(28-13-7-5-4-6-12(13)18(19,20)21)15(29(2,26)27)9-11(10)16(25)24-17(22)23/h4-9H,3H2,1-2H3,(H4,22,23,24,25)
InChIKeyCGSVORHSABROOF-UHFFFAOYSA-N
XLogP3.24
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide (CID 18927368) is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide is CCc1cc(Sc2ccccc2C(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-[2-(trifluoromethyl)phenyl]sulfanylbenzamide?
The InChIKey is CGSVORHSABROOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S2/c1-3-10-8-14(28-13-7-5-4-6-12(13)18(19,20)21)15(29(2,26)27)9-11(10)16(25)24-17(22)23/h4-9H,3H2,1-2H3,(H4,22,23,24,25).
What are the key properties of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide?
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide has a molecular weight of 445.49 g/mol, XLogP of 3.24, 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-[2-(trifluoromethyl)phenyl]sulfanylbenzamide is sourced from PubChem (CID 18927368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).