[2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate

C28H41NO6S — CID 15526235

IUPAC[2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate
SMILESCCCCCCCCCCCCNC(=O)OCc1cc(OC)c(OC)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H41NO6S/c1-4-5-6-7-8-9-10-11-12-16-19-29-28(30)35-22-23-20-25(33-2)26(34-3)21-27(23)36(31,32)24-17-14-13-15-18-24/h13-15,17-18,20-21H,4-12,16,19,22H2,1-3H3,(H,29,30)
InChIKeyDYZCBYVQSVRKDB-UHFFFAOYSA-N
MW519.70 g/mol
LogP6.68
Rot. Bonds17

About [2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate

[2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate (PubChem CID 15526235) has the molecular formula C28H41NO6S and a molecular weight of 519.70 g/mol. Its IUPAC name is [2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate.

Molecular Properties

Compound Name[2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate
PubChem CID15526235
Molecular FormulaC28H41NO6S
Molecular Weight519.70 g/mol
Exact Mass519.27
IUPAC Name[2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate
SMILESCCCCCCCCCCCCNC(=O)OCc1cc(OC)c(OC)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H41NO6S/c1-4-5-6-7-8-9-10-11-12-16-19-29-28(30)35-22-23-20-25(33-2)26(34-3)21-27(23)36(31,32)24-17-14-13-15-18-24/h13-15,17-18,20-21H,4-12,16,19,22H2,1-3H3,(H,29,30)
InChIKeyDYZCBYVQSVRKDB-UHFFFAOYSA-N
XLogP6.68
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate?
The IUPAC name of [2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate (CID 15526235) is [2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate.
What is the SMILES notation for [2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate?
The canonical SMILES for [2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate is CCCCCCCCCCCCNC(=O)OCc1cc(OC)c(OC)cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate?
The InChIKey is DYZCBYVQSVRKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO6S/c1-4-5-6-7-8-9-10-11-12-16-19-29-28(30)35-22-23-20-25(33-2)26(34-3)21-27(23)36(31,32)24-17-14-13-15-18-24/h13-15,17-18,20-21H,4-12,16,19,22H2,1-3H3,(H,29,30).
What are the key properties of [2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate?
[2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate has a molecular weight of 519.70 g/mol, XLogP of 6.68, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyl)-4,5-dimethoxyphenyl]methyl N-dodecylcarbamate is sourced from PubChem (CID 15526235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).