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

C17H20FN3O4S2 — CID 55938069

IUPAC4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCc1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C17H20FN3O4S2/c1-10(2)15(21-16(22)11-3-5-12(18)6-4-11)17(23)20-9-13-7-8-14(26-13)27(19,24)25/h3-8,10,15H,9H2,1-2H3,(H,20,23)(H,21,22)(H2,19,24,25)/t15-/m0/s1
InChIKeyMYLXDHXBTKDUOJ-HNNXBMFYSA-N
MW413.50 g/mol
LogP1.61
Rot. Bonds7

About 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide

4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide (PubChem CID 55938069) has the molecular formula C17H20FN3O4S2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide
PubChem CID55938069
Molecular FormulaC17H20FN3O4S2
Molecular Weight413.50 g/mol
Exact Mass413.09
IUPAC Name4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCc1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C17H20FN3O4S2/c1-10(2)15(21-16(22)11-3-5-12(18)6-4-11)17(23)20-9-13-7-8-14(26-13)27(19,24)25/h3-8,10,15H,9H2,1-2H3,(H,20,23)(H,21,22)(H2,19,24,25)/t15-/m0/s1
InChIKeyMYLXDHXBTKDUOJ-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

Analyze 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide with MolForge

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Related Compounds

(2S)-2-amino-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]butanamide;hydrochloride
CID 119270466
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide
CID 9256983
4-fluoro-N-[1-[[2-(methanesulfonamido)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46476539
4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 18276547
5-[[(4-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43363004
5-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid
CID 119245822
2-cyclopropyl-N-[(5-sulfamoylthiophen-2-yl)methyl]propanamide
CID 79506363
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119431360
4-fluoro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4811350
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 8008521

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide (CID 55938069) is 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCc1ccc(S(N)(=O)=O)s1.
What is the InChIKey of 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide?
The InChIKey is MYLXDHXBTKDUOJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20FN3O4S2/c1-10(2)15(21-16(22)11-3-5-12(18)6-4-11)17(23)20-9-13-7-8-14(26-13)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 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide?
4-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 4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-sulfamoylthiophen-2-yl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 55938069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).