N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide

C17H18F5N3O6S3 — CID 11584810

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide
SMILESCc1cc(Oc2ccc(S(C)(=O)=O)c(S(F)(F)(F)(F)F)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H18F5N3O6S3/c1-9-6-12(14(33(3,29)30)8-11(9)16(26)25-17(23)24)31-10-4-5-13(32(2,27)28)15(7-10)34(18,19,20,21)22/h4-8H,1-3H3,(H4,23,24,25,26)
InChIKeyMMVMEURVUKMYCU-UHFFFAOYSA-N
MW551.54 g/mol
LogP3.67
Rot. Bonds6

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide (PubChem CID 11584810) has the molecular formula C17H18F5N3O6S3 and a molecular weight of 551.54 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide
PubChem CID11584810
Molecular FormulaC17H18F5N3O6S3
Molecular Weight551.54 g/mol
Exact Mass551.03
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide
SMILESCc1cc(Oc2ccc(S(C)(=O)=O)c(S(F)(F)(F)(F)F)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H18F5N3O6S3/c1-9-6-12(14(33(3,29)30)8-11(9)16(26)25-17(23)24)31-10-4-5-13(32(2,27)28)15(7-10)34(18,19,20,21)22/h4-8H,1-3H3,(H4,23,24,25,26)
InChIKeyMMVMEURVUKMYCU-UHFFFAOYSA-N
XLogP3.67
TPSA158.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide (CID 11584810) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide is Cc1cc(Oc2ccc(S(C)(=O)=O)c(S(F)(F)(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-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide?
The InChIKey is MMVMEURVUKMYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5N3O6S3/c1-9-6-12(14(33(3,29)30)8-11(9)16(26)25-17(23)24)31-10-4-5-13(32(2,27)28)15(7-10)34(18,19,20,21)22/h4-8H,1-3H3,(H4,23,24,25,26).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide has a molecular weight of 551.54 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide is sourced from PubChem (CID 11584810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).