1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide

C13H29NO3S — CID 146353332

IUPAC1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide
SMILESCC(C)[C@@H](C)NS(=O)(=O)COCCCC(C)(C)C
InChIInChI=1S/C13H29NO3S/c1-11(2)12(3)14-18(15,16)10-17-9-7-8-13(4,5)6/h11-12,14H,7-10H2,1-6H3/t12-/m1/s1
InChIKeyXIFHVFHQQZCORI-GFCCVEGCSA-N
MW279.45 g/mol
LogP2.75
Rot. Bonds8

About 1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide

1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide (PubChem CID 146353332) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide
PubChem CID146353332
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide
SMILESCC(C)[C@@H](C)NS(=O)(=O)COCCCC(C)(C)C
InChIInChI=1S/C13H29NO3S/c1-11(2)12(3)14-18(15,16)10-17-9-7-8-13(4,5)6/h11-12,14H,7-10H2,1-6H3/t12-/m1/s1
InChIKeyXIFHVFHQQZCORI-GFCCVEGCSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide?
The IUPAC name of 1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide (CID 146353332) is 1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide.
What is the SMILES notation for 1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide?
The canonical SMILES for 1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide is CC(C)[C@@H](C)NS(=O)(=O)COCCCC(C)(C)C.
What is the InChIKey of 1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide?
The InChIKey is XIFHVFHQQZCORI-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-11(2)12(3)14-18(15,16)10-17-9-7-8-13(4,5)6/h11-12,14H,7-10H2,1-6H3/t12-/m1/s1.
What are the key properties of 1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide?
1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide has a molecular weight of 279.45 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentoxy)-N-[(2R)-3-methylbutan-2-yl]methanesulfonamide is sourced from PubChem (CID 146353332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).