3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate

C26H39N3O4S — CID 68742784

IUPAC3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCc1ccc(CCc2ccc(NS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C26H39N3O4S/c1-5-6-7-8-21-9-11-22(12-10-21)13-14-23-15-17-24(18-16-23)27-34(32,33)28-25(19-26(30)31)20-29(2,3)4/h9-12,15-18,25,27-28H,5-8,13-14,19-20H2,1-4H3
InChIKeyXPULNNQUNVSELV-UHFFFAOYSA-N
MW489.68 g/mol
LogP2.67
Rot. Bonds15

About 3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate

3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate (PubChem CID 68742784) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is 3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate
PubChem CID68742784
Molecular FormulaC26H39N3O4S
Molecular Weight489.68 g/mol
Exact Mass489.27
IUPAC Name3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCc1ccc(CCc2ccc(NS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C26H39N3O4S/c1-5-6-7-8-21-9-11-22(12-10-21)13-14-23-15-17-24(18-16-23)27-34(32,33)28-25(19-26(30)31)20-29(2,3)4/h9-12,15-18,25,27-28H,5-8,13-14,19-20H2,1-4H3
InChIKeyXPULNNQUNVSELV-UHFFFAOYSA-N
XLogP2.67
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 52.67
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
[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium
CID 91508621
3-[(3-octylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68742176
(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
CID 89472683
[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium
CID 145473442
(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
CID 89472672
[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 68743637
trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium
CID 68744071
3-(8-phenyloctanoylamino)-4-(trimethylazaniumyl)butanoate
CID 66910845
(4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride
CID 173369291
[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium
CID 69173184
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate (CID 68742784) is 3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate is CCCCCc1ccc(CCc2ccc(NS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C)cc2)cc1.
What is the InChIKey of 3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is XPULNNQUNVSELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4S/c1-5-6-7-8-21-9-11-22(12-10-21)13-14-23-15-17-24(18-16-23)27-34(32,33)28-25(19-26(30)31)20-29(2,3)4/h9-12,15-18,25,27-28H,5-8,13-14,19-20H2,1-4H3.
What are the key properties of 3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 489.68 g/mol, XLogP of 2.67, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 68742784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).