3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate

C21H33N3O4S — CID 68743138

IUPAC3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCC#Cc1cccc(NS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C)c1
InChIInChI=1S/C21H33N3O4S/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,5-9,16-17H2,1-4H3
InChIKeyOYQQFXXMPZBOHC-UHFFFAOYSA-N
MW423.58 g/mol
LogP1.47
Rot. Bonds12

About 3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate

3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate (PubChem CID 68743138) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
PubChem CID68743138
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCC#Cc1cccc(NS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C)c1
InChIInChI=1S/C21H33N3O4S/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,5-9,16-17H2,1-4H3
InChIKeyOYQQFXXMPZBOHC-UHFFFAOYSA-N
XLogP1.47
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.47
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate with MolForge

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Related Compounds

(3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid
CID 89472649
3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68742784
4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide
CID 3825437
4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816397
3-[3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811667
3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
CID 70447170
ethyl N-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465642
3-[3-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811666
(2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid
CID 67588453
[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium
CID 69173184
N-hydroxy-2-(3-oct-1-ynylphenyl)-2-phenylacetamide
CID 135320296
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate (CID 68743138) is 3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate is CCCCCCC#Cc1cccc(NS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C)c1.
What is the InChIKey of 3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is OYQQFXXMPZBOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/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,5-9,16-17H2,1-4H3.
What are the key properties of 3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate?
3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 423.58 g/mol, XLogP of 1.47, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 68743138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).