8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one

C22H26F3N3O3S — CID 110200891

IUPAC8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCN(Cc2ccc(C(F)(F)F)cc2)CCN1
InChIInChI=1S/C22H26F3N3O3S/c23-22(24,25)19-9-7-18(8-10-19)17-27-13-4-14-28(15-11-21(29)26-12-16-27)32(30,31)20-5-2-1-3-6-20/h1-3,5-10H,4,11-17H2,(H,26,29)
InChIKeyPITWSCUQIVTZHD-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.11
Rot. Bonds4

About 8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one (PubChem CID 110200891) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one
PubChem CID110200891
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC Name8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCN(Cc2ccc(C(F)(F)F)cc2)CCN1
InChIInChI=1S/C22H26F3N3O3S/c23-22(24,25)19-9-7-18(8-10-19)17-27-13-4-14-28(15-11-21(29)26-12-16-27)32(30,31)20-5-2-1-3-6-20/h1-3,5-10H,4,11-17H2,(H,26,29)
InChIKeyPITWSCUQIVTZHD-UHFFFAOYSA-N
XLogP3.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-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-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one (CID 110200891) is 8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one is O=C1CCN(S(=O)(=O)c2ccccc2)CCCN(Cc2ccc(C(F)(F)F)cc2)CCN1.
What is the InChIKey of 8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one?
The InChIKey is PITWSCUQIVTZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c23-22(24,25)19-9-7-18(8-10-19)17-27-13-4-14-28(15-11-21(29)26-12-16-27)32(30,31)20-5-2-1-3-6-20/h1-3,5-10H,4,11-17H2,(H,26,29).
What are the key properties of 8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one has a molecular weight of 469.53 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).