1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol

C11H23NO3S — CID 60918602

IUPAC1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol
SMILESCS(=O)(=O)CCNCC1(O)CCCCCC1
InChIInChI=1S/C11H23NO3S/c1-16(14,15)9-8-12-10-11(13)6-4-2-3-5-7-11/h12-13H,2-10H2,1H3
InChIKeyLTJLQVUXTIHSIU-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.71
Rot. Bonds5

About 1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol

1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol (PubChem CID 60918602) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol
PubChem CID60918602
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol
SMILESCS(=O)(=O)CCNCC1(O)CCCCCC1
InChIInChI=1S/C11H23NO3S/c1-16(14,15)9-8-12-10-11(13)6-4-2-3-5-7-11/h12-13H,2-10H2,1H3
InChIKeyLTJLQVUXTIHSIU-UHFFFAOYSA-N
XLogP0.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol (CID 60918602) is 1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol is CS(=O)(=O)CCNCC1(O)CCCCCC1.
What is the InChIKey of 1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol?
The InChIKey is LTJLQVUXTIHSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-16(14,15)9-8-12-10-11(13)6-4-2-3-5-7-11/h12-13H,2-10H2,1H3.
What are the key properties of 1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol?
1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol has a molecular weight of 249.38 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylsulfonylethylamino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 60918602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).