[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium

C22H40N3O4S+ — CID 68743637

IUPAC[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium
SMILESCCCCCCCCc1ccc(NS(=O)(=O)N(C)[C@H](CC(=O)O)C[N+](C)(C)C)cc1
InChIInChI=1S/C22H39N3O4S/c1-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-30(28,29)24(2)21(17-22(26)27)18-25(3,4)5/h13-16,21,23H,6-12,17-18H2,1-5H3/p+1/t21-/m1/s1
InChIKeyQWEKIXMFCWHVJR-OAQYLSRUSA-O
MW442.65 g/mol
LogP3.73
Rot. Bonds15

About [(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium

[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium (PubChem CID 68743637) has the molecular formula C22H40N3O4S+ and a molecular weight of 442.65 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium
PubChem CID68743637
Molecular FormulaC22H40N3O4S+
Molecular Weight442.65 g/mol
Exact Mass442.27
IUPAC Name[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium
SMILESCCCCCCCCc1ccc(NS(=O)(=O)N(C)[C@H](CC(=O)O)C[N+](C)(C)C)cc1
InChIInChI=1S/C22H39N3O4S/c1-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-30(28,29)24(2)21(17-22(26)27)18-25(3,4)5/h13-16,21,23H,6-12,17-18H2,1-5H3/p+1/t21-/m1/s1
InChIKeyQWEKIXMFCWHVJR-OAQYLSRUSA-O
XLogP3.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(2R)-3-carboxy-2-[methyl(4-phenylbutylsulfamoyl)amino]propyl]-trimethylazanium
CID 68743065
[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium
CID 91508621
(3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 59294398
3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68742784
(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
CID 89472672
(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
CID 89472683
[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium
CID 145473442
(3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid
CID 145473522
3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68742176
4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid
CID 163799275
[(2R)-3-carboxy-2-[[methyl(4-phenylbutyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 25067155
(4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride
CID 173369291

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium (CID 68743637) is [(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium is CCCCCCCCc1ccc(NS(=O)(=O)N(C)[C@H](CC(=O)O)C[N+](C)(C)C)cc1.
What is the InChIKey of [(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium?
The InChIKey is QWEKIXMFCWHVJR-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H39N3O4S/c1-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-30(28,29)24(2)21(17-22(26)27)18-25(3,4)5/h13-16,21,23H,6-12,17-18H2,1-5H3/p+1/t21-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium?
[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium has a molecular weight of 442.65 g/mol, XLogP of 3.73, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium is sourced from PubChem (CID 68743637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).