8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one

C19H29N3O4S — CID 110200941

IUPAC8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCN(C2CCOCC2)CCN1
InChIInChI=1S/C19H29N3O4S/c23-19-7-13-22(27(24,25)18-5-2-1-3-6-18)12-4-11-21(14-10-20-19)17-8-15-26-16-9-17/h1-3,5-6,17H,4,7-16H2,(H,20,23)
InChIKeyYULBUSSUCXNODT-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.07
Rot. Bonds3

About 8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110200941) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one
PubChem CID110200941
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCN(C2CCOCC2)CCN1
InChIInChI=1S/C19H29N3O4S/c23-19-7-13-22(27(24,25)18-5-2-1-3-6-18)12-4-11-21(14-10-20-19)17-8-15-26-16-9-17/h1-3,5-6,17H,4,7-16H2,(H,20,23)
InChIKeyYULBUSSUCXNODT-UHFFFAOYSA-N
XLogP1.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one 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 8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one (CID 110200941) is 8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one is O=C1CCN(S(=O)(=O)c2ccccc2)CCCN(C2CCOCC2)CCN1.
What is the InChIKey of 8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is YULBUSSUCXNODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c23-19-7-13-22(27(24,25)18-5-2-1-3-6-18)12-4-11-21(14-10-20-19)17-8-15-26-16-9-17/h1-3,5-6,17H,4,7-16H2,(H,20,23).
What are the key properties of 8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 395.53 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).