N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide

C12H12F5N3O3S — CID 18937293

IUPACN-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide
SMILESCc1cc(C(F)(F)C(F)(F)F)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C12H12F5N3O3S/c1-5-3-7(11(13,14)12(15,16)17)6(9(21)20-10(18)19)4-8(5)24(2,22)23/h3-4H,1-2H3,(H4,18,19,20,21)
InChIKeyDODBDWVRQZBKNZ-UHFFFAOYSA-N
MW373.30 g/mol
LogP1.47
Rot. Bonds3

About N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide

N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide (PubChem CID 18937293) has the molecular formula C12H12F5N3O3S and a molecular weight of 373.30 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide
PubChem CID18937293
Molecular FormulaC12H12F5N3O3S
Molecular Weight373.30 g/mol
Exact Mass373.05
IUPAC NameN-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide
SMILESCc1cc(C(F)(F)C(F)(F)F)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C12H12F5N3O3S/c1-5-3-7(11(13,14)12(15,16)17)6(9(21)20-10(18)19)4-8(5)24(2,22)23/h3-4H,1-2H3,(H4,18,19,20,21)
InChIKeyDODBDWVRQZBKNZ-UHFFFAOYSA-N
XLogP1.47
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 51.47
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10853398
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide
CID 19688141
N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide
CID 22101398
4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 22101359
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 70193102
N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 10810981
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463733
4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18936996
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylbenzamide
CID 10613953

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide (CID 18937293) is N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide is Cc1cc(C(F)(F)C(F)(F)F)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide?
The InChIKey is DODBDWVRQZBKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5N3O3S/c1-5-3-7(11(13,14)12(15,16)17)6(9(21)20-10(18)19)4-8(5)24(2,22)23/h3-4H,1-2H3,(H4,18,19,20,21).
What are the key properties of N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide?
N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide has a molecular weight of 373.30 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide is sourced from PubChem (CID 18937293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).