[4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate

C21H36N2O5S2 — CID 10027293

IUPAC[4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate
SMILESCCCCCCCCCCS(=O)CCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C21H36N2O5S2/c1-2-3-4-5-6-7-8-9-17-29(25)18-15-21(24)23-16-14-19-10-12-20(13-11-19)28-30(22,26)27/h10-13H,2-9,14-18H2,1H3,(H,23,24)(H2,22,26,27)
InChIKeyQRBVMVPLHHQMBK-UHFFFAOYSA-N
MW460.66 g/mol
LogP3.21
Rot. Bonds17

About [4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate

[4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate (PubChem CID 10027293) has the molecular formula C21H36N2O5S2 and a molecular weight of 460.66 g/mol. Its IUPAC name is [4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate
PubChem CID10027293
Molecular FormulaC21H36N2O5S2
Molecular Weight460.66 g/mol
Exact Mass460.21
IUPAC Name[4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate
SMILESCCCCCCCCCCS(=O)CCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C21H36N2O5S2/c1-2-3-4-5-6-7-8-9-17-29(25)18-15-21(24)23-16-14-19-10-12-20(13-11-19)28-30(22,26)27/h10-13H,2-9,14-18H2,1H3,(H,23,24)(H2,22,26,27)
InChIKeyQRBVMVPLHHQMBK-UHFFFAOYSA-N
XLogP3.21
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate
CID 10321256
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N-[2-(4-hydroxyphenyl)ethyl]hexanamide
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1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
CID 139817703
5-(4-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 110297842
N-(2-pyridin-4-ylethyl)tetradecanamide
CID 101347310
N-decyl-3-(4-ethylphenoxy)propanamide
CID 108795844
N-pentyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
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N'-[2-(4-hydroxyphenyl)ethyl]-N-octadecyloxamide
CID 18983792

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate?
The IUPAC name of [4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate (CID 10027293) is [4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate?
The canonical SMILES for [4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate is CCCCCCCCCCS(=O)CCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of [4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate?
The InChIKey is QRBVMVPLHHQMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5S2/c1-2-3-4-5-6-7-8-9-17-29(25)18-15-21(24)23-16-14-19-10-12-20(13-11-19)28-30(22,26)27/h10-13H,2-9,14-18H2,1H3,(H,23,24)(H2,22,26,27).
What are the key properties of [4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate?
[4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate has a molecular weight of 460.66 g/mol, XLogP of 3.21, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate is sourced from PubChem (CID 10027293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).