8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one

C20H28N4O4S — CID 110200922

IUPAC8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
SMILESCc1noc(C)c1CN1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1
InChIInChI=1S/C20H28N4O4S/c1-16-19(17(2)28-22-16)15-23-11-6-12-24(13-9-20(25)21-10-14-23)29(26,27)18-7-4-3-5-8-18/h3-5,7-8H,6,9-15H2,1-2H3,(H,21,25)
InChIKeyICCRFYSOAKMFJQ-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.69
Rot. Bonds4

About 8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one (PubChem CID 110200922) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
PubChem CID110200922
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
SMILESCc1noc(C)c1CN1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1
InChIInChI=1S/C20H28N4O4S/c1-16-19(17(2)28-22-16)15-23-11-6-12-24(13-9-20(25)21-10-14-23)29(26,27)18-7-4-3-5-8-18/h3-5,7-8H,6,9-15H2,1-2H3,(H,21,25)
InChIKeyICCRFYSOAKMFJQ-UHFFFAOYSA-N
XLogP1.69
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one (CID 110200922) is 8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one is Cc1noc(C)c1CN1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1.
What is the InChIKey of 8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The InChIKey is ICCRFYSOAKMFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-16-19(17(2)28-22-16)15-23-11-6-12-24(13-9-20(25)21-10-14-23)29(26,27)18-7-4-3-5-8-18/h3-5,7-8H,6,9-15H2,1-2H3,(H,21,25).
What are the key properties of 8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one has a molecular weight of 420.54 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).