1-tert-butylsulfonyl-4-methylazepan-4-ol

C11H23NO3S — CID 107406897

IUPAC1-tert-butylsulfonyl-4-methylazepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C11H23NO3S/c1-10(2,3)16(14,15)12-8-5-6-11(4,13)7-9-12/h13H,5-9H2,1-4H3
InChIKeyXDXCCWQEURNRTQ-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.35
Rot. Bonds1

About 1-tert-butylsulfonyl-4-methylazepan-4-ol

1-tert-butylsulfonyl-4-methylazepan-4-ol (PubChem CID 107406897) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-tert-butylsulfonyl-4-methylazepan-4-ol
PubChem CID107406897
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name1-tert-butylsulfonyl-4-methylazepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C11H23NO3S/c1-10(2,3)16(14,15)12-8-5-6-11(4,13)7-9-12/h13H,5-9H2,1-4H3
InChIKeyXDXCCWQEURNRTQ-UHFFFAOYSA-N
XLogP1.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-tert-butylsulfonyl-4-methylazepan-4-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-(Difluoromethylsulfonyl)-4-methylazepan-4-ol
CID 107406920
4-Methyl-1-(trifluoromethylsulfonyl)azepan-4-ol
CID 107406951
4-Methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol
CID 107406994
1-Ethyl-4-(3-methylsulfonylpropyl)azepan-4-ol
CID 65153558
4-(3-Methylsulfonylpropyl)-1-propylazepan-4-ol
CID 65153559
1-Methyl-4-(3-methylsulfonylpropyl)azepan-4-ol
CID 65153662
4-(2-Methylsulfonylethyl)-1-propylazepan-4-ol
CID 65153668
4-(3-Ethylsulfonylpropyl)-1-propylazepan-4-ol
CID 65153670
1-Ethyl-4-(2-methylsulfonylethyl)azepan-4-ol
CID 65153719
1-Ethyl-4-(3-ethylsulfonylpropyl)azepan-4-ol
CID 65153721
1-Methyl-4-(2-methylsulfonylethyl)azepan-4-ol
CID 65153769
4-(3-Ethylsulfonylpropyl)-1-methylazepan-4-ol
CID 65153771

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-4-methylazepan-4-ol?
The IUPAC name of 1-tert-butylsulfonyl-4-methylazepan-4-ol (CID 107406897) is 1-tert-butylsulfonyl-4-methylazepan-4-ol.
What is the SMILES notation for 1-tert-butylsulfonyl-4-methylazepan-4-ol?
The canonical SMILES for 1-tert-butylsulfonyl-4-methylazepan-4-ol is CC1(O)CCCN(S(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butylsulfonyl-4-methylazepan-4-ol?
The InChIKey is XDXCCWQEURNRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-10(2,3)16(14,15)12-8-5-6-11(4,13)7-9-12/h13H,5-9H2,1-4H3.
What are the key properties of 1-tert-butylsulfonyl-4-methylazepan-4-ol?
1-tert-butylsulfonyl-4-methylazepan-4-ol has a molecular weight of 249.38 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-4-methylazepan-4-ol is sourced from PubChem (CID 107406897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).