[3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate

C27H55ClN2O5S — CID 14835031

IUPAC[3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCCCCl)OC
InChIInChI=1S/C27H55ClN2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-29-27(31)35-25-26(34-2)24-30-36(32,33)23-20-18-21-28/h26,30H,3-25H2,1-2H3,(H,29,31)
InChIKeyFKFHEXCEPGOWFY-UHFFFAOYSA-N
MW555.27 g/mol
LogP6.93
Rot. Bonds27

About [3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate

[3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate (PubChem CID 14835031) has the molecular formula C27H55ClN2O5S and a molecular weight of 555.27 g/mol. Its IUPAC name is [3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate.

Molecular Properties

Compound Name[3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
PubChem CID14835031
Molecular FormulaC27H55ClN2O5S
Molecular Weight555.27 g/mol
Exact Mass554.35
IUPAC Name[3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCCCCl)OC
InChIInChI=1S/C27H55ClN2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-29-27(31)35-25-26(34-2)24-30-36(32,33)23-20-18-21-28/h26,30H,3-25H2,1-2H3,(H,29,31)
InChIKeyFKFHEXCEPGOWFY-UHFFFAOYSA-N
XLogP6.93
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.27
LogP ≤ 56.93
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'}

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Related Compounds

[3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835030
[2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate
CID 14835026
butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate
CID 19884242
[2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride
CID 14834871
[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide
CID 14834845
3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
CID 14498235
6-chloro-N-pentylhexane-1-sulfonamide
CID 57134163
[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate
CID 14834927
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
chloromethyl N-decylcarbamate
CID 177224854
2-[acetyl-[[2-methoxy-3-(octadecylcarbamoyloxy)propyl]carbamoyl]amino]ethyl-trimethylazanium chloride
CID 19829216

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate?
The IUPAC name of [3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate (CID 14835031) is [3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate.
What is the SMILES notation for [3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate?
The canonical SMILES for [3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCCCCl)OC.
What is the InChIKey of [3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate?
The InChIKey is FKFHEXCEPGOWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55ClN2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-29-27(31)35-25-26(34-2)24-30-36(32,33)23-20-18-21-28/h26,30H,3-25H2,1-2H3,(H,29,31).
What are the key properties of [3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate?
[3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate has a molecular weight of 555.27 g/mol, XLogP of 6.93, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate is sourced from PubChem (CID 14835031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).