N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide

C14H29NO5S2 — CID 176734990

IUPACN-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide
SMILESCC(C)SCCOCS(=O)(=O)NCCOCCC(=O)C(C)C
InChIInChI=1S/C14H29NO5S2/c1-12(2)14(16)5-7-19-8-6-15-22(17,18)11-20-9-10-21-13(3)4/h12-13,15H,5-11H2,1-4H3
InChIKeyMCPCXMUYEMOSHU-UHFFFAOYSA-N
MW355.52 g/mol
LogP1.65
Rot. Bonds14

About N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide

N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide (PubChem CID 176734990) has the molecular formula C14H29NO5S2 and a molecular weight of 355.52 g/mol. Its IUPAC name is N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide
PubChem CID176734990
Molecular FormulaC14H29NO5S2
Molecular Weight355.52 g/mol
Exact Mass355.15
IUPAC NameN-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide
SMILESCC(C)SCCOCS(=O)(=O)NCCOCCC(=O)C(C)C
InChIInChI=1S/C14H29NO5S2/c1-12(2)14(16)5-7-19-8-6-15-22(17,18)11-20-9-10-21-13(3)4/h12-13,15H,5-11H2,1-4H3
InChIKeyMCPCXMUYEMOSHU-UHFFFAOYSA-N
XLogP1.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 51.65
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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Related Compounds

4-methyl-1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]pentan-3-one
CID 135299160
propan-2-yl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
CID 169024379
N-[2-(4-methyl-3-oxopentoxy)ethyl]-2-methylsulfanylacetamide
CID 121480756
2-methylpropyl N-[2-(4-methyl-3-oxopentoxy)ethyl]carbamate
CID 134572737
N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide
CID 167408697
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 176767842
2-methyl-N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 176577667
4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
4-methyl-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 176650799
N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-N-methyl-2-propan-2-ylsulfanylacetamide
CID 167408524
1-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane;molecular hydrogen
CID 176567607
3-[3-[2-(4-methyl-3-oxohexoxy)ethylamino]-3-oxopropoxy]-N-[2-(4-methyl-3-oxopentoxy)ethyl]propanamide
CID 138721605

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide?
The IUPAC name of N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide (CID 176734990) is N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide.
What is the SMILES notation for N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide?
The canonical SMILES for N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide is CC(C)SCCOCS(=O)(=O)NCCOCCC(=O)C(C)C.
What is the InChIKey of N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide?
The InChIKey is MCPCXMUYEMOSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO5S2/c1-12(2)14(16)5-7-19-8-6-15-22(17,18)11-20-9-10-21-13(3)4/h12-13,15H,5-11H2,1-4H3.
What are the key properties of N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide?
N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide has a molecular weight of 355.52 g/mol, XLogP of 1.65, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-3-oxopentoxy)ethyl]-1-(2-propan-2-ylsulfanylethoxy)methanesulfonamide is sourced from PubChem (CID 176734990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).