[1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide

C14H29NO3S — CID 65010385

IUPAC[1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide
SMILESCC(C)CCOCC1(CS(N)(=O)=O)CCCCCC1
InChIInChI=1S/C14H29NO3S/c1-13(2)7-10-18-11-14(12-19(15,16)17)8-5-3-4-6-9-14/h13H,3-12H2,1-2H3,(H2,15,16,17)
InChIKeyHMSPOSQCMSIVGF-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.68
Rot. Bonds7

About [1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide

[1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide (PubChem CID 65010385) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is [1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide.

Molecular Properties

Compound Name[1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide
PubChem CID65010385
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Name[1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide
SMILESCC(C)CCOCC1(CS(N)(=O)=O)CCCCCC1
InChIInChI=1S/C14H29NO3S/c1-13(2)7-10-18-11-14(12-19(15,16)17)8-5-3-4-6-9-14/h13H,3-12H2,1-2H3,(H2,15,16,17)
InChIKeyHMSPOSQCMSIVGF-UHFFFAOYSA-N
XLogP2.68
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.68
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-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide?
The IUPAC name of [1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide (CID 65010385) is [1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide.
What is the SMILES notation for [1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide?
The canonical SMILES for [1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide is CC(C)CCOCC1(CS(N)(=O)=O)CCCCCC1.
What is the InChIKey of [1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide?
The InChIKey is HMSPOSQCMSIVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-13(2)7-10-18-11-14(12-19(15,16)17)8-5-3-4-6-9-14/h13H,3-12H2,1-2H3,(H2,15,16,17).
What are the key properties of [1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide?
[1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide has a molecular weight of 291.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylbutoxymethyl)cycloheptyl]methanesulfonamide is sourced from PubChem (CID 65010385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).