[3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium

C19H24FN2O4S+ — CID 91579486

IUPAC[3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H23FN2O4S/c1-22(2,3)13-17(12-19(23)24)21-27(25,26)18-10-6-15(7-11-18)14-4-8-16(20)9-5-14/h4-11,17,21H,12-13H2,1-3H3/p+1
InChIKeyLUAORJCUTRQMDC-UHFFFAOYSA-O
MW395.48 g/mol
LogP2.32
Rot. Bonds8

About [3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium

[3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium (PubChem CID 91579486) has the molecular formula C19H24FN2O4S+ and a molecular weight of 395.48 g/mol. Its IUPAC name is [3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium
PubChem CID91579486
Molecular FormulaC19H24FN2O4S+
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Name[3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H23FN2O4S/c1-22(2,3)13-17(12-19(23)24)21-27(25,26)18-10-6-15(7-11-18)14-4-8-16(20)9-5-14/h4-11,17,21H,12-13H2,1-3H3/p+1
InChIKeyLUAORJCUTRQMDC-UHFFFAOYSA-O
XLogP2.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium
CID 69173184
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
[(2R)-3-carboxy-2-[(6-phenoxy-3-pyridinyl)sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68744020
2-[(4-fluorophenyl)sulfonylamino]pentanoic acid
CID 3745894
4-fluoro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide
CID 171777388
N-[4-[1,3-bis(4-fluorophenyl)propan-2-ylsulfamoyl]phenyl]acetamide
CID 20931904
3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid
CID 3655460
[(2R)-3-carboxy-2-[[5-(2-phenylethyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
CID 25065507
2-[(4-fluorophenyl)sulfonylamino]-N-(1-hydroxy-4-methylpentan-2-yl)-3-methylbutanamide
CID 22221660
N-(1-bromo-4-methylpentan-2-yl)-4-fluorobenzenesulfonamide
CID 114297205
[(2R)-3-carboxy-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetic acid
CID 25065705
3-(4-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoic acid
CID 45439311

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium (CID 91579486) is [3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of [3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium?
The InChIKey is LUAORJCUTRQMDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23FN2O4S/c1-22(2,3)13-17(12-19(23)24)21-27(25,26)18-10-6-15(7-11-18)14-4-8-16(20)9-5-14/h4-11,17,21H,12-13H2,1-3H3/p+1.
What are the key properties of [3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium?
[3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium has a molecular weight of 395.48 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]propyl]-trimethylazanium is sourced from PubChem (CID 91579486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).