8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one

C20H27N3O4S — CID 110200887

IUPAC8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one
SMILESCc1ccc(CN2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)o1
InChIInChI=1S/C20H27N3O4S/c1-17-8-9-18(27-17)16-22-12-5-13-23(14-10-20(24)21-11-15-22)28(25,26)19-6-3-2-4-7-19/h2-4,6-9H,5,10-16H2,1H3,(H,21,24)
InChIKeyNBXNMUJUJQFOHN-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.99
Rot. Bonds4

About 8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one (PubChem CID 110200887) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one
PubChem CID110200887
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one
SMILESCc1ccc(CN2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)o1
InChIInChI=1S/C20H27N3O4S/c1-17-8-9-18(27-17)16-22-12-5-13-23(14-10-20(24)21-11-15-22)28(25,26)19-6-3-2-4-7-19/h2-4,6-9H,5,10-16H2,1H3,(H,21,24)
InChIKeyNBXNMUJUJQFOHN-UHFFFAOYSA-N
XLogP1.99
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)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-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one (CID 110200887) is 8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one is Cc1ccc(CN2CCCN(S(=O)(=O)c3ccccc3)CCC(=O)NCC2)o1.
What is the InChIKey of 8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The InChIKey is NBXNMUJUJQFOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-17-8-9-18(27-17)16-22-12-5-13-23(14-10-20(24)21-11-15-22)28(25,26)19-6-3-2-4-7-19/h2-4,6-9H,5,10-16H2,1H3,(H,21,24).
What are the key properties of 8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one has a molecular weight of 405.52 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).