N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide

C18H19FN2O4S — CID 86832950

IUPACN-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O4S/c1-12-3-8-15(26(2,24)25)11-16(12)18(23)21-10-9-20-17(22)13-4-6-14(19)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyARLRQZVNMYEYPG-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.70
Rot. Bonds6

About N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide

N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide (PubChem CID 86832950) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide
PubChem CID86832950
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC NameN-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O4S/c1-12-3-8-15(26(2,24)25)11-16(12)18(23)21-10-9-20-17(22)13-4-6-14(19)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyARLRQZVNMYEYPG-UHFFFAOYSA-N
XLogP1.70
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide (CID 86832950) is N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)NCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is ARLRQZVNMYEYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-12-3-8-15(26(2,24)25)11-16(12)18(23)21-10-9-20-17(22)13-4-6-14(19)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide?
N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 378.43 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 86832950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).