N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide

C14H16F5N3O3S — CID 18937302

IUPACN-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide
SMILESCCCc1ccc(C(=O)N=C(N)N)c(C(F)(F)C(F)(F)F)c1S(C)(=O)=O
InChIInChI=1S/C14H16F5N3O3S/c1-3-4-7-5-6-8(11(23)22-12(20)21)9(10(7)26(2,24)25)13(15,16)14(17,18)19/h5-6H,3-4H2,1-2H3,(H4,20,21,22,23)
InChIKeyOCISPJFLDLCMBE-UHFFFAOYSA-N
MW401.36 g/mol
LogP2.11
Rot. Bonds5

About N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide

N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide (PubChem CID 18937302) has the molecular formula C14H16F5N3O3S and a molecular weight of 401.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide
PubChem CID18937302
Molecular FormulaC14H16F5N3O3S
Molecular Weight401.36 g/mol
Exact Mass401.08
IUPAC NameN-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide
SMILESCCCc1ccc(C(=O)N=C(N)N)c(C(F)(F)C(F)(F)F)c1S(C)(=O)=O
InChIInChI=1S/C14H16F5N3O3S/c1-3-4-7-5-6-8(11(23)22-12(20)21)9(10(7)26(2,24)25)13(15,16)14(17,18)19/h5-6H,3-4H2,1-2H3,(H4,20,21,22,23)
InChIKeyOCISPJFLDLCMBE-UHFFFAOYSA-N
XLogP2.11
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 52.11
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide?
The IUPAC name of N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide (CID 18937302) is N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide is CCCc1ccc(C(=O)N=C(N)N)c(C(F)(F)C(F)(F)F)c1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide?
The InChIKey is OCISPJFLDLCMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5N3O3S/c1-3-4-7-5-6-8(11(23)22-12(20)21)9(10(7)26(2,24)25)13(15,16)14(17,18)19/h5-6H,3-4H2,1-2H3,(H4,20,21,22,23).
What are the key properties of N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide?
N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide has a molecular weight of 401.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)-4-propylbenzamide is sourced from PubChem (CID 18937302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).