[4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate

C21H36N2O4S2 — CID 10321256

IUPAC[4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate
SMILESCSCCCCCCCCCCCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C21H36N2O4S2/c1-28-18-10-8-6-4-2-3-5-7-9-11-21(24)23-17-16-19-12-14-20(15-13-19)27-29(22,25)26/h12-15H,2-11,16-18H2,1H3,(H,23,24)(H2,22,25,26)
InChIKeyAFUPXMQTCMQWOR-UHFFFAOYSA-N
MW444.66 g/mol
LogP4.19
Rot. Bonds17

About [4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate

[4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate (PubChem CID 10321256) has the molecular formula C21H36N2O4S2 and a molecular weight of 444.66 g/mol. Its IUPAC name is [4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate
PubChem CID10321256
Molecular FormulaC21H36N2O4S2
Molecular Weight444.66 g/mol
Exact Mass444.21
IUPAC Name[4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate
SMILESCSCCCCCCCCCCCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C21H36N2O4S2/c1-28-18-10-8-6-4-2-3-5-7-9-11-21(24)23-17-16-19-12-14-20(15-13-19)27-29(22,25)26/h12-15H,2-11,16-18H2,1H3,(H,23,24)(H2,22,25,26)
InChIKeyAFUPXMQTCMQWOR-UHFFFAOYSA-N
XLogP4.19
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 54.19
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-(3-decylsulfinylpropanoylamino)ethyl]phenyl] sulfamate
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N-(3-aminopropyl)-6-(4-methoxyphenyl)hexanamide;hydrochloride
CID 119406247
N-[2-(4-aminophenyl)ethyl]-5-(4-methylsulfonylphenoxy)pentanamide
CID 119548220
4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 79017762
N-[2-(4-aminophenyl)ethyl]decanamide
CID 22980985
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide
CID 59789165
N-(6-aminohexyl)-N'-[2-(4-hydroxyphenyl)ethyl]dodecanediamide
CID 56967020
N-(6-aminohexyl)-N'-[2-(4-hydroxyphenyl)ethyl]hexanediamide
CID 56967019
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butanamide
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(4-hexadecylphenyl) sulfamate
CID 10596981

Frequently Asked Questions

What is the IUPAC name of [4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate?
The IUPAC name of [4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate (CID 10321256) is [4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate?
The canonical SMILES for [4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate is CSCCCCCCCCCCCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of [4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate?
The InChIKey is AFUPXMQTCMQWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O4S2/c1-28-18-10-8-6-4-2-3-5-7-9-11-21(24)23-17-16-19-12-14-20(15-13-19)27-29(22,25)26/h12-15H,2-11,16-18H2,1H3,(H,23,24)(H2,22,25,26).
What are the key properties of [4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate?
[4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate has a molecular weight of 444.66 g/mol, XLogP of 4.19, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(12-methylsulfanyldodecanoylamino)ethyl]phenyl] sulfamate is sourced from PubChem (CID 10321256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).