6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

C21H35NO5S — CID 101053505

IUPAC6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCC(C)CCCCCOC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H35NO5S/c1-15(2)11-8-7-9-14-26-21(23)22-28(24,25)27-20-18(16(3)4)12-10-13-19(20)17(5)6/h10,12-13,15-17H,7-9,11,14H2,1-6H3,(H,22,23)
InChIKeyUGJAKCNAUXACCF-UHFFFAOYSA-N
MW413.58 g/mol
LogP5.50
Rot. Bonds11

About 6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (PubChem CID 101053505) has the molecular formula C21H35NO5S and a molecular weight of 413.58 g/mol. Its IUPAC name is 6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.

Molecular Properties

Compound Name6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
PubChem CID101053505
Molecular FormulaC21H35NO5S
Molecular Weight413.58 g/mol
Exact Mass413.22
IUPAC Name6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCC(C)CCCCCOC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H35NO5S/c1-15(2)11-8-7-9-14-26-21(23)22-28(24,25)27-20-18(16(3)4)12-10-13-19(20)17(5)6/h10,12-13,15-17H,7-9,11,14H2,1-6H3,(H,22,23)
InChIKeyUGJAKCNAUXACCF-UHFFFAOYSA-N
XLogP5.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.50
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 6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The IUPAC name of 6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (CID 101053505) is 6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.
What is the SMILES notation for 6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The canonical SMILES for 6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is CC(C)CCCCCOC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The InChIKey is UGJAKCNAUXACCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5S/c1-15(2)11-8-7-9-14-26-21(23)22-28(24,25)27-20-18(16(3)4)12-10-13-19(20)17(5)6/h10,12-13,15-17H,7-9,11,14H2,1-6H3,(H,22,23).
What are the key properties of 6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate has a molecular weight of 413.58 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is sourced from PubChem (CID 101053505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).