N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide

C17H18FN3O3S — CID 18976354

IUPACN-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide
SMILESCc1ccc(-c2ccc(C(=O)N=C(N)N)c(CF)c2S(C)(=O)=O)cc1
InChIInChI=1S/C17H18FN3O3S/c1-10-3-5-11(6-4-10)12-7-8-13(16(22)21-17(19)20)14(9-18)15(12)25(2,23)24/h3-8H,9H2,1-2H3,(H4,19,20,21,22)
InChIKeyAOYOPJPLMALYPB-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.95
Rot. Bonds4

About N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide

N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide (PubChem CID 18976354) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide
PubChem CID18976354
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC NameN-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide
SMILESCc1ccc(-c2ccc(C(=O)N=C(N)N)c(CF)c2S(C)(=O)=O)cc1
InChIInChI=1S/C17H18FN3O3S/c1-10-3-5-11(6-4-10)12-7-8-13(16(22)21-17(19)20)14(9-18)15(12)25(2,23)24/h3-8H,9H2,1-2H3,(H4,19,20,21,22)
InChIKeyAOYOPJPLMALYPB-UHFFFAOYSA-N
XLogP1.95
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.95
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide (CID 18976354) is N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide is Cc1ccc(-c2ccc(C(=O)N=C(N)N)c(CF)c2S(C)(=O)=O)cc1.
What is the InChIKey of N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide?
The InChIKey is AOYOPJPLMALYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-10-3-5-11(6-4-10)12-7-8-13(16(22)21-17(19)20)14(9-18)15(12)25(2,23)24/h3-8H,9H2,1-2H3,(H4,19,20,21,22).
What are the key properties of N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide has a molecular weight of 363.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 18976354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).