trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium

C25H37N2O4S+ — CID 68744071

IUPACtrimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium
SMILESCCCCCc1ccc(S(=O)(=O)N[C@H](CC(=O)OCc2ccccc2)C[N+](C)(C)C)cc1
InChIInChI=1S/C25H37N2O4S/c1-5-6-8-11-21-14-16-24(17-15-21)32(29,30)26-23(19-27(2,3)4)18-25(28)31-20-22-12-9-7-10-13-22/h7,9-10,12-17,23,26H,5-6,8,11,18-20H2,1-4H3/q+1/t23-/m1/s1
InChIKeyWUKHPOMRZUFGJD-HSZRJFAPSA-N
MW461.65 g/mol
LogP3.91
Rot. Bonds13

About trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium

trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium (PubChem CID 68744071) has the molecular formula C25H37N2O4S+ and a molecular weight of 461.65 g/mol. Its IUPAC name is trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium
PubChem CID68744071
Molecular FormulaC25H37N2O4S+
Molecular Weight461.65 g/mol
Exact Mass461.25
IUPAC Nametrimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium
SMILESCCCCCc1ccc(S(=O)(=O)N[C@H](CC(=O)OCc2ccccc2)C[N+](C)(C)C)cc1
InChIInChI=1S/C25H37N2O4S/c1-5-6-8-11-21-14-16-24(17-15-21)32(29,30)26-23(19-27(2,3)4)18-25(28)31-20-22-12-9-7-10-13-22/h7,9-10,12-17,23,26H,5-6,8,11,18-20H2,1-4H3/q+1/t23-/m1/s1
InChIKeyWUKHPOMRZUFGJD-HSZRJFAPSA-N
XLogP3.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium
CID 91508621
diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate
CID 5007632
(3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 59294398
methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium
CID 86641208
3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68742784
[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium
CID 69173184
trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium
CID 25062310
trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride
CID 25062309
[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 25067155
3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68742176
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
CID 13393135

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium?
The IUPAC name of trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium (CID 68744071) is trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium.
What is the SMILES notation for trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium?
The canonical SMILES for trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium is CCCCCc1ccc(S(=O)(=O)N[C@H](CC(=O)OCc2ccccc2)C[N+](C)(C)C)cc1.
What is the InChIKey of trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium?
The InChIKey is WUKHPOMRZUFGJD-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H37N2O4S/c1-5-6-8-11-21-14-16-24(17-15-21)32(29,30)26-23(19-27(2,3)4)18-25(28)31-20-22-12-9-7-10-13-22/h7,9-10,12-17,23,26H,5-6,8,11,18-20H2,1-4H3/q+1/t23-/m1/s1.
What are the key properties of trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium?
trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium has a molecular weight of 461.65 g/mol, XLogP of 3.91, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium is sourced from PubChem (CID 68744071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).