N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide

C25H49IN4O2S2 — CID 19884211

IUPACN-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCCI)n1ncnc1C
InChIInChI=1S/C25H49IN4O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-33-22-25(30-24(2)27-23-28-30)21-29-34(31,32)20-17-18-26/h23,25,29H,3-22H2,1-2H3
InChIKeyMFMPVQDMDWRPCA-UHFFFAOYSA-N
MW628.73 g/mol
LogP7.09
Rot. Bonds24

About N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide

N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide (PubChem CID 19884211) has the molecular formula C25H49IN4O2S2 and a molecular weight of 628.73 g/mol. Its IUPAC name is N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide
PubChem CID19884211
Molecular FormulaC25H49IN4O2S2
Molecular Weight628.73 g/mol
Exact Mass628.23
IUPAC NameN-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCCI)n1ncnc1C
InChIInChI=1S/C25H49IN4O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-33-22-25(30-24(2)27-23-28-30)21-29-34(31,32)20-17-18-26/h23,25,29H,3-22H2,1-2H3
InChIKeyMFMPVQDMDWRPCA-UHFFFAOYSA-N
XLogP7.09
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide with MolForge

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Related Compounds

3-[[3-Hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide
CID 14834934
1-hexadecylthio-3-(3-iodopropylsulfonylamino)-2-(5-methyl-1H-tetrazol-1-yl)propane
CID 14835060
3-[[3-Hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
CID 56975481
3-[[3-Hexadecylsulfanyl-3-iodo-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
CID 57045336
3-[[1-Hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
CID 70383975
3-[[3-Hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
CID 14834935
1-(2-Ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine
CID 62695299
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 62696250
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 65600478
1-methylsulfonyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 65602368
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
CID 65603392
1,1-dioxo-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thian-4-amine
CID 65607192

Frequently Asked Questions

What is the IUPAC name of N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide?
The IUPAC name of N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide (CID 19884211) is N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide.
What is the SMILES notation for N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide?
The canonical SMILES for N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide is CCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCCI)n1ncnc1C.
What is the InChIKey of N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide?
The InChIKey is MFMPVQDMDWRPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49IN4O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-33-22-25(30-24(2)27-23-28-30)21-29-34(31,32)20-17-18-26/h23,25,29H,3-22H2,1-2H3.
What are the key properties of N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide?
N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide has a molecular weight of 628.73 g/mol, XLogP of 7.09, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]-3-iodopropane-1-sulfonamide is sourced from PubChem (CID 19884211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).