N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide

C21H43NO7S — CID 167584800

IUPACN-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide
SMILESCC(C)S(=O)(=O)CCC(=O)NCCOCCOCCOCCOCCCC(C)(C)C
InChIInChI=1S/C21H43NO7S/c1-19(2)30(24,25)18-7-20(23)22-9-11-27-13-15-29-17-16-28-14-12-26-10-6-8-21(3,4)5/h19H,6-18H2,1-5H3,(H,22,23)
InChIKeyHQQOTNNTBNXEJD-UHFFFAOYSA-N
MW453.64 g/mol
LogP2.21
Rot. Bonds19

About N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide

N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide (PubChem CID 167584800) has the molecular formula C21H43NO7S and a molecular weight of 453.64 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide
PubChem CID167584800
Molecular FormulaC21H43NO7S
Molecular Weight453.64 g/mol
Exact Mass453.28
IUPAC NameN-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide
SMILESCC(C)S(=O)(=O)CCC(=O)NCCOCCOCCOCCOCCCC(C)(C)C
InChIInChI=1S/C21H43NO7S/c1-19(2)30(24,25)18-7-20(23)22-9-11-27-13-15-29-17-16-28-14-12-26-10-6-8-21(3,4)5/h19H,6-18H2,1-5H3,(H,22,23)
InChIKeyHQQOTNNTBNXEJD-UHFFFAOYSA-N
XLogP2.21
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-7,7-dimethyloctanamide
CID 176614152
N-[2-[2-[2-[2-[3-(tert-butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,6-dimethylheptanamide
CID 90290747
3-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethoxy]-N-(4,4-dimethylpentyl)propanamide
CID 166976016
N-[2-(2-methoxyethoxy)ethyl]-4,4-dimethylpentanamide
CID 139430629
N-[2-[2-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 168855315
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 131982939
1-[2-(4,4-dimethylpentoxy)ethoxy]-4-methylpentan-3-one
CID 152997750
4,4-dimethyl-N-[2-[2-(4-oxononadecoxy)ethoxy]ethyl]pentanamide
CID 58070977
N-[2-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]-N'-propan-2-ylpentanediamide
CID 170207685
(2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid
CID 164702921
5,5-dimethyl-N-(3-propan-2-yloxypropyl)hexanamide
CID 156551412
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide
CID 135193572

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide?
The IUPAC name of N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide (CID 167584800) is N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide.
What is the SMILES notation for N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide?
The canonical SMILES for N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide is CC(C)S(=O)(=O)CCC(=O)NCCOCCOCCOCCOCCCC(C)(C)C.
What is the InChIKey of N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide?
The InChIKey is HQQOTNNTBNXEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO7S/c1-19(2)30(24,25)18-7-20(23)22-9-11-27-13-15-29-17-16-28-14-12-26-10-6-8-21(3,4)5/h19H,6-18H2,1-5H3,(H,22,23).
What are the key properties of N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide?
N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide has a molecular weight of 453.64 g/mol, XLogP of 2.21, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-propan-2-ylsulfonylpropanamide is sourced from PubChem (CID 167584800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).