4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide

C17H24ClFN2O3S — CID 45352948

IUPAC4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(Cl)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24ClFN2O3S/c1-3-20(4-2)8-9-21(14-7-10-25(23,24)12-14)17(22)15-6-5-13(18)11-16(15)19/h5-6,11,14H,3-4,7-10,12H2,1-2H3
InChIKeyQYJVGOMYLVGPLR-UHFFFAOYSA-N
MW390.91 g/mol
LogP2.45
Rot. Bonds7

About 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide

4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide (PubChem CID 45352948) has the molecular formula C17H24ClFN2O3S and a molecular weight of 390.91 g/mol. Its IUPAC name is 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
PubChem CID45352948
Molecular FormulaC17H24ClFN2O3S
Molecular Weight390.91 g/mol
Exact Mass390.12
IUPAC Name4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(Cl)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24ClFN2O3S/c1-3-20(4-2)8-9-21(14-7-10-25(23,24)12-14)17(22)15-6-5-13(18)11-16(15)19/h5-6,11,14H,3-4,7-10,12H2,1-2H3
InChIKeyQYJVGOMYLVGPLR-UHFFFAOYSA-N
XLogP2.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide?
The IUPAC name of 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide (CID 45352948) is 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide is CCN(CC)CCN(C(=O)c1ccc(Cl)cc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide?
The InChIKey is QYJVGOMYLVGPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O3S/c1-3-20(4-2)8-9-21(14-7-10-25(23,24)12-14)17(22)15-6-5-13(18)11-16(15)19/h5-6,11,14H,3-4,7-10,12H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide?
4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide has a molecular weight of 390.91 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide is sourced from PubChem (CID 45352948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).