N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide

C34H32F6N6O8S4 — CID 159850498

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.Cc1cc(Sc2cccc(C(F)(F)F)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H16F3N3O5S2.C17H16F3N3O3S2/c1-9-6-14(13(29(2,25)26)8-12(9)15(24)23-16(21)22)30(27,28)11-5-3-4-10(7-11)17(18,19)20;1-9-6-13(27-11-5-3-4-10(7-11)17(18,19)20)14(28(2,25)26)8-12(9)15(24)23-16(21)22/h3-8H,1-2H3,(H4,21,22,23,24);3-8H,1-2H3,(H4,21,22,23,24)
InChIKeyNPWGBNKWGUJSEU-UHFFFAOYSA-N
MW894.92 g/mol
LogP4.65
Rot. Bonds8

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 159850498) has the molecular formula C34H32F6N6O8S4 and a molecular weight of 894.92 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID159850498
Molecular FormulaC34H32F6N6O8S4
Molecular Weight894.92 g/mol
Exact Mass894.11
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.Cc1cc(Sc2cccc(C(F)(F)F)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H16F3N3O5S2.C17H16F3N3O3S2/c1-9-6-14(13(29(2,25)26)8-12(9)15(24)23-16(21)22)30(27,28)11-5-3-4-10(7-11)17(18,19)20;1-9-6-13(27-11-5-3-4-10(7-11)17(18,19)20)14(28(2,25)26)8-12(9)15(24)23-16(21)22/h3-8H,1-2H3,(H4,21,22,23,24);3-8H,1-2H3,(H4,21,22,23,24)
InChIKeyNPWGBNKWGUJSEU-UHFFFAOYSA-N
XLogP4.65
TPSA265.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500894.92
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 18927074
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18927419
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18927176
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide
CID 21467691
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463733
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide
CID 19688141
4-but-1-en-2-yl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 19688132
4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 70193102
2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide
CID 140971858
N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide
CID 18937293
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 18976394

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 159850498) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide is Cc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.Cc1cc(Sc2cccc(C(F)(F)F)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The InChIKey is NPWGBNKWGUJSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5S2.C17H16F3N3O3S2/c1-9-6-14(13(29(2,25)26)8-12(9)15(24)23-16(21)22)30(27,28)11-5-3-4-10(7-11)17(18,19)20;1-9-6-13(27-11-5-3-4-10(7-11)17(18,19)20)14(28(2,25)26)8-12(9)15(24)23-16(21)22/h3-8H,1-2H3,(H4,21,22,23,24);3-8H,1-2H3,(H4,21,22,23,24).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 894.92 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 159850498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).