[3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate

C25H51IN2O5S — CID 14835030

IUPAC[3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCI)OC
InChIInChI=1S/C25H51IN2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-25(29)33-23-24(32-2)22-28-34(30,31)21-19-26/h24,28H,3-23H2,1-2H3,(H,27,29)
InChIKeyGMLBFPOOSCAOMT-UHFFFAOYSA-N
MW618.66 g/mol
LogP6.34
Rot. Bonds25

About [3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate

[3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate (PubChem CID 14835030) has the molecular formula C25H51IN2O5S and a molecular weight of 618.66 g/mol. Its IUPAC name is [3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate.

Molecular Properties

Compound Name[3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
PubChem CID14835030
Molecular FormulaC25H51IN2O5S
Molecular Weight618.66 g/mol
Exact Mass618.26
IUPAC Name[3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCI)OC
InChIInChI=1S/C25H51IN2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-25(29)33-23-24(32-2)22-28-34(30,31)21-19-26/h24,28H,3-23H2,1-2H3,(H,27,29)
InChIKeyGMLBFPOOSCAOMT-UHFFFAOYSA-N
XLogP6.34
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835031
[2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate
CID 14835026
[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide
CID 14834845
[2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride
CID 14834871
3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
CID 14498235
butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate
CID 19884242
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
CID 88629785
2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride
CID 19829216
[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate
CID 14834927
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
CID 71455315
2-bromoethyl [2-methoxy-3-(octadecylcarbamoyloxy)propyl] phosphate
CID 131713133

Frequently Asked Questions

What is the IUPAC name of [3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate?
The IUPAC name of [3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate (CID 14835030) is [3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate.
What is the SMILES notation for [3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate?
The canonical SMILES for [3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCI)OC.
What is the InChIKey of [3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate?
The InChIKey is GMLBFPOOSCAOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51IN2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-25(29)33-23-24(32-2)22-28-34(30,31)21-19-26/h24,28H,3-23H2,1-2H3,(H,27,29).
What are the key properties of [3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate?
[3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate has a molecular weight of 618.66 g/mol, XLogP of 6.34, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate is sourced from PubChem (CID 14835030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).