3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol

C16H23NO4S — CID 128975592

IUPAC3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESCC1(O)CCOCC1C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO4S/c1-16(18)9-11-21-12-14(16)15-8-5-10-17(15)22(19,20)13-6-3-2-4-7-13/h2-4,6-7,14-15,18H,5,8-12H2,1H3
InChIKeyVHLKHOPKAWQGLI-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.63
Rot. Bonds3

About 3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol

3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol (PubChem CID 128975592) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
PubChem CID128975592
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESCC1(O)CCOCC1C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO4S/c1-16(18)9-11-21-12-14(16)15-8-5-10-17(15)22(19,20)13-6-3-2-4-7-13/h2-4,6-7,14-15,18H,5,8-12H2,1H3
InChIKeyVHLKHOPKAWQGLI-UHFFFAOYSA-N
XLogP1.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The IUPAC name of 3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol (CID 128975592) is 3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol.
What is the SMILES notation for 3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The canonical SMILES for 3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol is CC1(O)CCOCC1C1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
The InChIKey is VHLKHOPKAWQGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(18)9-11-21-12-14(16)15-8-5-10-17(15)22(19,20)13-6-3-2-4-7-13/h2-4,6-7,14-15,18H,5,8-12H2,1H3.
What are the key properties of 3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol?
3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol has a molecular weight of 325.43 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol is sourced from PubChem (CID 128975592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).