2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide

C18H20FN3O4S — CID 121018676

IUPAC2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide
SMILESCc1cc2c(cc1NC(=O)C(C)Oc1ccccc1F)N(C)S(=O)(=O)N2C
InChIInChI=1S/C18H20FN3O4S/c1-11-9-15-16(22(4)27(24,25)21(15)3)10-14(11)20-18(23)12(2)26-17-8-6-5-7-13(17)19/h5-10,12H,1-4H3,(H,20,23)
InChIKeyJVRXOXHSYANPBB-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.67
Rot. Bonds4

About 2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide

2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide (PubChem CID 121018676) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide
PubChem CID121018676
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide
SMILESCc1cc2c(cc1NC(=O)C(C)Oc1ccccc1F)N(C)S(=O)(=O)N2C
InChIInChI=1S/C18H20FN3O4S/c1-11-9-15-16(22(4)27(24,25)21(15)3)10-14(11)20-18(23)12(2)26-17-8-6-5-7-13(17)19/h5-10,12H,1-4H3,(H,20,23)
InChIKeyJVRXOXHSYANPBB-UHFFFAOYSA-N
XLogP2.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-difluorophenyl)-2-(2-fluorophenoxy)propanamide
CID 86909512
N-(2-amino-4-fluorophenyl)-2-(2-fluorophenoxy)propanamide
CID 16789198
(2R)-N-(2,4-dichlorophenyl)-2-(2-fluorophenoxy)propanamide
CID 7815023
N-(5-chloro-2-methoxyphenyl)-2-(2-fluorophenoxy)propanamide
CID 3318555
(2R)-N-(2-cyanophenyl)-2-(2-fluorophenoxy)propanamide
CID 7894228
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-fluorophenoxy)propanamide
CID 31966341
(2R)-N-(3,5-dimethoxyphenyl)-2-(2-fluorophenoxy)propanamide
CID 31901152
(2R)-2-(4-chloro-2-methylphenoxy)-N-(2-fluorophenyl)propanamide
CID 724043
1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea
CID 8679668
2-(2-fluorophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 155976896
(2R)-2-(2-bromophenoxy)-N-(2-fluorophenyl)propanamide
CID 7707082
(2R)-2-(2-fluorophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 7815253

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide?
The IUPAC name of 2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide (CID 121018676) is 2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide.
What is the SMILES notation for 2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide?
The canonical SMILES for 2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide is Cc1cc2c(cc1NC(=O)C(C)Oc1ccccc1F)N(C)S(=O)(=O)N2C.
What is the InChIKey of 2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide?
The InChIKey is JVRXOXHSYANPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c1-11-9-15-16(22(4)27(24,25)21(15)3)10-14(11)20-18(23)12(2)26-17-8-6-5-7-13(17)19/h5-10,12H,1-4H3,(H,20,23).
What are the key properties of 2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide?
2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide has a molecular weight of 393.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-N-(1,3,6-trimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)propanamide is sourced from PubChem (CID 121018676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).