2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide

C17H20FN3O4S2 — CID 55943037

IUPAC2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCc1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C17H20FN3O4S2/c1-10(2)15(21-16(22)12-5-3-4-6-13(12)18)17(23)20-9-11-7-8-14(26-11)27(19,24)25/h3-8,10,15H,9H2,1-2H3,(H,20,23)(H,21,22)(H2,19,24,25)/t15-/m0/s1
InChIKeyFJUCLBHGYMLJTC-HNNXBMFYSA-N
MW413.50 g/mol
LogP1.61
Rot. Bonds7

About 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide

2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide (PubChem CID 55943037) has the molecular formula C17H20FN3O4S2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide
PubChem CID55943037
Molecular FormulaC17H20FN3O4S2
Molecular Weight413.50 g/mol
Exact Mass413.09
IUPAC Name2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCc1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C17H20FN3O4S2/c1-10(2)15(21-16(22)12-5-3-4-6-13(12)18)17(23)20-9-11-7-8-14(26-11)27(19,24)25/h3-8,10,15H,9H2,1-2H3,(H,20,23)(H,21,22)(H2,19,24,25)/t15-/m0/s1
InChIKeyFJUCLBHGYMLJTC-HNNXBMFYSA-N
XLogP1.61
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide (CID 55943037) is 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCc1ccc(S(N)(=O)=O)s1.
What is the InChIKey of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide?
The InChIKey is FJUCLBHGYMLJTC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20FN3O4S2/c1-10(2)15(21-16(22)12-5-3-4-6-13(12)18)17(23)20-9-11-7-8-14(26-11)27(19,24)25/h3-8,10,15H,9H2,1-2H3,(H,20,23)(H,21,22)(H2,19,24,25)/t15-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide?
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide has a molecular weight of 413.50 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 55943037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).