2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide

C18H18FN3O3S — CID 9210539

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCN(CC(=O)NCCc1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18FN3O3S/c1-22(18-15-4-2-3-5-16(15)26(24,25)21-18)12-17(23)20-11-10-13-6-8-14(19)9-7-13/h2-9H,10-12H2,1H3,(H,20,23)
InChIKeyBMUMVNOSOUTAIA-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.57
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 9210539) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID9210539
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCN(CC(=O)NCCc1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18FN3O3S/c1-22(18-15-4-2-3-5-16(15)26(24,25)21-18)12-17(23)20-11-10-13-6-8-14(19)9-7-13/h2-9H,10-12H2,1H3,(H,20,23)
InChIKeyBMUMVNOSOUTAIA-UHFFFAOYSA-N
XLogP1.57
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 9210539) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide is CN(CC(=O)NCCc1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is BMUMVNOSOUTAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-22(18-15-4-2-3-5-16(15)26(24,25)21-18)12-17(23)20-11-10-13-6-8-14(19)9-7-13/h2-9H,10-12H2,1H3,(H,20,23).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 375.43 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 9210539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).