3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate

C21H37N3O4S — CID 68742176

IUPAC3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCc1cccc(NS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C)c1
InChIInChI=1S/C21H37N3O4S/c1-5-6-7-8-9-10-12-18-13-11-14-19(15-18)22-29(27,28)23-20(16-21(25)26)17-24(2,3)4/h11,13-15,20,22-23H,5-10,12,16-17H2,1-4H3
InChIKeyAOXPGSCUECUMGX-UHFFFAOYSA-N
MW427.61 g/mol
LogP2.05
Rot. Bonds15

About 3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate

3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate (PubChem CID 68742176) has the molecular formula C21H37N3O4S and a molecular weight of 427.61 g/mol. Its IUPAC name is 3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
PubChem CID68742176
Molecular FormulaC21H37N3O4S
Molecular Weight427.61 g/mol
Exact Mass427.25
IUPAC Name3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCc1cccc(NS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C)c1
InChIInChI=1S/C21H37N3O4S/c1-5-6-7-8-9-10-12-18-13-11-14-19(15-18)22-29(27,28)23-20(16-21(25)26)17-24(2,3)4/h11,13-15,20,22-23H,5-10,12,16-17H2,1-4H3
InChIKeyAOXPGSCUECUMGX-UHFFFAOYSA-N
XLogP2.05
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 52.05
H-Bond Donors ≤ 52
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

(3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 59294398
3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68742784
3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68743138
[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium
CID 91508621
trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium
CID 68744071
(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
CID 89472672
3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate
CID 66910845
(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
CID 89472683
[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium
CID 145473442
[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 68743637
sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
potassium 3-hentetracontylbenzenesulfonate
CID 101306573

Frequently Asked Questions

What is the IUPAC name of 3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate (CID 68742176) is 3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate is CCCCCCCCc1cccc(NS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C)c1.
What is the InChIKey of 3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is AOXPGSCUECUMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4S/c1-5-6-7-8-9-10-12-18-13-11-14-19(15-18)22-29(27,28)23-20(16-21(25)26)17-24(2,3)4/h11,13-15,20,22-23H,5-10,12,16-17H2,1-4H3.
What are the key properties of 3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 427.61 g/mol, XLogP of 2.05, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 68742176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).