(3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate

C22H39N3O4S — CID 59294398

IUPAC(3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCc1ccc(NS(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)cc1
InChIInChI=1S/C22H39N3O4S/c1-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-30(28,29)24-21(17-22(26)27)18-25(2,3)4/h13-16,21,23-24H,5-12,17-18H2,1-4H3/t21-/m1/s1
InChIKeyRTKNKFRJMHKRKR-OAQYLSRUSA-N
MW441.64 g/mol
LogP2.44
Rot. Bonds16

About (3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate

(3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate (PubChem CID 59294398) has the molecular formula C22H39N3O4S and a molecular weight of 441.64 g/mol. Its IUPAC name is (3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
PubChem CID59294398
Molecular FormulaC22H39N3O4S
Molecular Weight441.64 g/mol
Exact Mass441.27
IUPAC Name(3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCc1ccc(NS(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)cc1
InChIInChI=1S/C22H39N3O4S/c1-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-30(28,29)24-21(17-22(26)27)18-25(2,3)4/h13-16,21,23-24H,5-12,17-18H2,1-4H3/t21-/m1/s1
InChIKeyRTKNKFRJMHKRKR-OAQYLSRUSA-N
XLogP2.44
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 52.44
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

3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68742784
[(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-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
3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68743138
[(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate (CID 59294398) is (3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate is CCCCCCCCCc1ccc(NS(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)cc1.
What is the InChIKey of (3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is RTKNKFRJMHKRKR-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H39N3O4S/c1-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)23-30(28,29)24-21(17-22(26)27)18-25(2,3)4/h13-16,21,23-24H,5-12,17-18H2,1-4H3/t21-/m1/s1.
What are the key properties of (3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
(3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 441.64 g/mol, XLogP of 2.44, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 59294398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).