N-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide

C14H28N4O4S — CID 142467745

IUPACN-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide
SMILESCC(C)(COCCNS(C)(=O)=O)OCCC(C)(C)n1ccnn1
InChIInChI=1S/C14H28N4O4S/c1-13(2,18-9-7-15-17-18)6-10-22-14(3,4)12-21-11-8-16-23(5,19)20/h7,9,16H,6,8,10-12H2,1-5H3
InChIKeyGSKVTYNKTFJDIN-UHFFFAOYSA-N
MW348.47 g/mol
LogP0.76
Rot. Bonds11

About N-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide

N-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide (PubChem CID 142467745) has the molecular formula C14H28N4O4S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide
PubChem CID142467745
Molecular FormulaC14H28N4O4S
Molecular Weight348.47 g/mol
Exact Mass348.18
IUPAC NameN-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide
SMILESCC(C)(COCCNS(C)(=O)=O)OCCC(C)(C)n1ccnn1
InChIInChI=1S/C14H28N4O4S/c1-13(2,18-9-7-15-17-18)6-10-22-14(3,4)12-21-11-8-16-23(5,19)20/h7,9,16H,6,8,10-12H2,1-5H3
InChIKeyGSKVTYNKTFJDIN-UHFFFAOYSA-N
XLogP0.76
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 50.76
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

2-methyl-N-[2-[2-[2-(triazol-1-yl)ethoxy]ethoxy]ethyl]propane-2-sulfonamide
CID 156664332
N-[2-[2-[2-(triazol-1-yl)ethoxy]propoxy]ethyl]methanesulfonamide
CID 163856234

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide (CID 142467745) is N-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide is CC(C)(COCCNS(C)(=O)=O)OCCC(C)(C)n1ccnn1.
What is the InChIKey of N-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide?
The InChIKey is GSKVTYNKTFJDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O4S/c1-13(2,18-9-7-15-17-18)6-10-22-14(3,4)12-21-11-8-16-23(5,19)20/h7,9,16H,6,8,10-12H2,1-5H3.
What are the key properties of N-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide?
N-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide has a molecular weight of 348.47 g/mol, XLogP of 0.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methyl-2-[3-methyl-3-(triazol-1-yl)butoxy]propoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 142467745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).