(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium

C20H27FN3O3S+ — CID 9356868

IUPAC(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)[NH+](C)Cc2ccccc2F)cc1
InChIInChI=1S/C20H26FN3O3S/c1-14(2)23-28(26,27)18-11-9-17(10-12-18)22-20(25)15(3)24(4)13-16-7-5-6-8-19(16)21/h5-12,14-15,23H,13H2,1-4H3,(H,22,25)/p+1/t15-/m0/s1
InChIKeyITGWQUSKPYSYIP-HNNXBMFYSA-O
MW408.52 g/mol
LogP1.55
Rot. Bonds8

About (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium

(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium (PubChem CID 9356868) has the molecular formula C20H27FN3O3S+ and a molecular weight of 408.52 g/mol. Its IUPAC name is (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium.

Molecular Properties

Compound Name(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
PubChem CID9356868
Molecular FormulaC20H27FN3O3S+
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)[NH+](C)Cc2ccccc2F)cc1
InChIInChI=1S/C20H26FN3O3S/c1-14(2)23-28(26,27)18-11-9-17(10-12-18)22-20(25)15(3)24(4)13-16-7-5-6-8-19(16)21/h5-12,14-15,23H,13H2,1-4H3,(H,22,25)/p+1/t15-/m0/s1
InChIKeyITGWQUSKPYSYIP-HNNXBMFYSA-O
XLogP1.55
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium with MolForge

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Related Compounds

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517771
(2,4-dimethylphenyl)methyl-methyl-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
CID 9045884
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517814
methyl-[(5-methylfuran-2-yl)methyl]-[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
CID 8558484
methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium
CID 9356832
N-[(2-fluorophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 26887031
2,2-diphenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 1263402
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517835
2-naphthalen-1-yl-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 1243916
[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-bromophenyl)methyl]-methylazanium
CID 8515511
2-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 17147291
2-amino-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119269225

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium?
The IUPAC name of (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium (CID 9356868) is (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium.
What is the SMILES notation for (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium?
The canonical SMILES for (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium is CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)[NH+](C)Cc2ccccc2F)cc1.
What is the InChIKey of (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium?
The InChIKey is ITGWQUSKPYSYIP-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H26FN3O3S/c1-14(2)23-28(26,27)18-11-9-17(10-12-18)22-20(25)15(3)24(4)13-16-7-5-6-8-19(16)21/h5-12,14-15,23H,13H2,1-4H3,(H,22,25)/p+1/t15-/m0/s1.
What are the key properties of (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium?
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium has a molecular weight of 408.52 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium is sourced from PubChem (CID 9356868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).