[2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate

C27H39NO5S — CID 11443217

IUPAC[2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate
SMILESCCCCCCCCCCCCNC(=O)OCc1cc(OC)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H39NO5S/c1-3-4-5-6-7-8-9-10-11-15-20-28-27(29)33-22-23-21-24(32-2)18-19-26(23)34(30,31)25-16-13-12-14-17-25/h12-14,16-19,21H,3-11,15,20,22H2,1-2H3,(H,28,29)
InChIKeySRGUMVGUWYEXBC-UHFFFAOYSA-N
MW489.68 g/mol
LogP6.68
Rot. Bonds16

About [2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate

[2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate (PubChem CID 11443217) has the molecular formula C27H39NO5S and a molecular weight of 489.68 g/mol. Its IUPAC name is [2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate.

Molecular Properties

Compound Name[2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate
PubChem CID11443217
Molecular FormulaC27H39NO5S
Molecular Weight489.68 g/mol
Exact Mass489.25
IUPAC Name[2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate
SMILESCCCCCCCCCCCCNC(=O)OCc1cc(OC)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H39NO5S/c1-3-4-5-6-7-8-9-10-11-15-20-28-27(29)33-22-23-21-24(32-2)18-19-26(23)34(30,31)25-16-13-12-14-17-25/h12-14,16-19,21H,3-11,15,20,22H2,1-2H3,(H,28,29)
InChIKeySRGUMVGUWYEXBC-UHFFFAOYSA-N
XLogP6.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate?
The IUPAC name of [2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate (CID 11443217) is [2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate.
What is the SMILES notation for [2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate?
The canonical SMILES for [2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate is CCCCCCCCCCCCNC(=O)OCc1cc(OC)ccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate?
The InChIKey is SRGUMVGUWYEXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5S/c1-3-4-5-6-7-8-9-10-11-15-20-28-27(29)33-22-23-21-24(32-2)18-19-26(23)34(30,31)25-16-13-12-14-17-25/h12-14,16-19,21H,3-11,15,20,22H2,1-2H3,(H,28,29).
What are the key properties of [2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate?
[2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate has a molecular weight of 489.68 g/mol, XLogP of 6.68, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyl)-5-methoxyphenyl]methyl N-dodecylcarbamate is sourced from PubChem (CID 11443217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).