N-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide

C16H16FN3O3S2 — CID 21467685

IUPACN-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(Sc2ccccc2F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H16FN3O3S2/c1-9-7-13(24-12-6-4-3-5-11(12)17)14(25(2,22)23)8-10(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeyLHBWMNYBBREZRL-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.10
Rot. Bonds4

About N-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide

N-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide (PubChem CID 21467685) has the molecular formula C16H16FN3O3S2 and a molecular weight of 381.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide
PubChem CID21467685
Molecular FormulaC16H16FN3O3S2
Molecular Weight381.45 g/mol
Exact Mass381.06
IUPAC NameN-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(Sc2ccccc2F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H16FN3O3S2/c1-9-7-13(24-12-6-4-3-5-11(12)17)14(25(2,22)23)8-10(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeyLHBWMNYBBREZRL-UHFFFAOYSA-N
XLogP2.10
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide (CID 21467685) is N-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide is Cc1cc(Sc2ccccc2F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is LHBWMNYBBREZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3S2/c1-9-7-13(24-12-6-4-3-5-11(12)17)14(25(2,22)23)8-10(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21).
What are the key properties of N-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 381.45 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(2-fluorophenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 21467685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).