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

C17H19ClF5N3O6S3 — CID 131727142

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride
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.Cl
InChIInChI=1S/C17H18F5N3O6S3.ClH/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);1H
InChIKeyOCVLJXZFTKORJI-UHFFFAOYSA-N
MW588.00 g/mol
LogP4.09
Rot. Bonds6

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

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride (PubChem CID 131727142) has the molecular formula C17H19ClF5N3O6S3 and a molecular weight of 588.00 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride
PubChem CID131727142
Molecular FormulaC17H19ClF5N3O6S3
Molecular Weight588.00 g/mol
Exact Mass587.00
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride
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.Cl
InChIInChI=1S/C17H18F5N3O6S3.ClH/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);1H
InChIKeyOCVLJXZFTKORJI-UHFFFAOYSA-N
XLogP4.09
TPSA158.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.00
LogP ≤ 54.09
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'}

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Related Compounds

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide
CID 11584810
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463733
N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide
CID 18788907
methyl 4-[4-(hydroxymethyl)-3-(pentafluoro-λ6-sulfanyl)phenoxy]-2-methyl-5-methylsulfonylbenzoate
CID 89225954
N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide
CID 21463728
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463750
N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride
CID 172812581
4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid
CID 21463773
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 15228000
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-3-yloxybenzamide
CID 101053437

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride (CID 131727142) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride 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.Cl.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride?
The InChIKey is OCVLJXZFTKORJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5N3O6S3.ClH/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);1H.
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[4-methylsulfonyl-3-(pentafluoro-λ6-sulfanyl)phenoxy]benzamide;hydrochloride has a molecular weight of 588.00 g/mol, XLogP of 4.09, 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;hydrochloride is sourced from PubChem (CID 131727142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).