N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide

C18H22N4O6S2 — CID 18788907

IUPACN-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(C)C)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H22N4O6S2/c1-11-9-15(16(29(4,24)25)10-14(11)17(23)21-18(19)20)28-12-5-7-13(8-6-12)30(26,27)22(2)3/h5-10H,1-4H3,(H4,19,20,21,23)
InChIKeyWSSVPQGSLOQJHW-UHFFFAOYSA-N
MW454.53 g/mol
LogP0.85
Rot. Bonds6

About N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide

N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide (PubChem CID 18788907) has the molecular formula C18H22N4O6S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide
PubChem CID18788907
Molecular FormulaC18H22N4O6S2
Molecular Weight454.53 g/mol
Exact Mass454.10
IUPAC NameN-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(C)C)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H22N4O6S2/c1-11-9-15(16(29(4,24)25)10-14(11)17(23)21-18(19)20)28-12-5-7-13(8-6-12)30(26,27)22(2)3/h5-10H,1-4H3,(H4,19,20,21,23)
InChIKeyWSSVPQGSLOQJHW-UHFFFAOYSA-N
XLogP0.85
TPSA162.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 50.85
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide (CID 18788907) is N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide is Cc1cc(Oc2ccc(S(=O)(=O)N(C)C)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is WSSVPQGSLOQJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S2/c1-11-9-15(16(29(4,24)25)10-14(11)17(23)21-18(19)20)28-12-5-7-13(8-6-12)30(26,27)22(2)3/h5-10H,1-4H3,(H4,19,20,21,23).
What are the key properties of N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 454.53 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18788907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).