[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium

C18H32IN3O4S — CID 145473442

IUPAC[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium
SMILESCCCCCc1ccc(NS(=O)(=O)N[C@@H](C[I-][N+](C)(C)C)CC(=O)O)cc1
InChIInChI=1S/C18H32IN3O4S/c1-5-6-7-8-15-9-11-16(12-10-15)20-27(25,26)21-17(13-18(23)24)14-19-22(2,3)4/h9-12,17,20-21H,5-8,13-14H2,1-4H3,(H,23,24)/t17-/m1/s1
InChIKeyYHDAADSGBIBFDW-QGZVFWFLSA-N
MW513.44 g/mol
LogP-0.78
Rot. Bonds13

About [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium

[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium (PubChem CID 145473442) has the molecular formula C18H32IN3O4S and a molecular weight of 513.44 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium
PubChem CID145473442
Molecular FormulaC18H32IN3O4S
Molecular Weight513.44 g/mol
Exact Mass513.12
IUPAC Name[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium
SMILESCCCCCc1ccc(NS(=O)(=O)N[C@@H](C[I-][N+](C)(C)C)CC(=O)O)cc1
InChIInChI=1S/C18H32IN3O4S/c1-5-6-7-8-15-9-11-16(12-10-15)20-27(25,26)21-17(13-18(23)24)14-19-22(2,3)4/h9-12,17,20-21H,5-8,13-14H2,1-4H3,(H,23,24)/t17-/m1/s1
InChIKeyYHDAADSGBIBFDW-QGZVFWFLSA-N
XLogP-0.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium with MolForge

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Related Compounds

(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
CID 89472683
[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium
CID 91508621
(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
CID 89472672
(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-octoxyphenyl)sulfamoylamino]pentanoic acid
CID 89472685
[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 68743637
3-(4-butylanilino)pentanoic acid
CID 70616353
(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
3-chloro-N-(4-pentylphenyl)propane-1-sulfonamide
CID 61250073

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium (CID 145473442) is [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium is CCCCCc1ccc(NS(=O)(=O)N[C@@H](C[I-][N+](C)(C)C)CC(=O)O)cc1.
What is the InChIKey of [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium?
The InChIKey is YHDAADSGBIBFDW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H32IN3O4S/c1-5-6-7-8-15-9-11-16(12-10-15)20-27(25,26)21-17(13-18(23)24)14-19-22(2,3)4/h9-12,17,20-21H,5-8,13-14H2,1-4H3,(H,23,24)/t17-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium?
[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium has a molecular weight of 513.44 g/mol, XLogP of -0.78, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium is sourced from PubChem (CID 145473442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).