1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

C22H27F2N3O3S — CID 110201783

IUPAC1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCS(=O)(=O)N1CCCN(Cc2ccc(F)cc2F)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C22H27F2N3O3S/c1-31(29,30)27-12-5-11-26(16-18-8-9-19(23)14-20(18)24)13-10-25-22(28)15-21(27)17-6-3-2-4-7-17/h2-4,6-9,14,21H,5,10-13,15-16H2,1H3,(H,25,28)
InChIKeyJINFWWDEOAUPPC-UHFFFAOYSA-N
MW451.54 g/mol
LogP2.68
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201783) has the molecular formula C22H27F2N3O3S and a molecular weight of 451.54 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201783
Molecular FormulaC22H27F2N3O3S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCS(=O)(=O)N1CCCN(Cc2ccc(F)cc2F)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C22H27F2N3O3S/c1-31(29,30)27-12-5-11-26(16-18-8-9-19(23)14-20(18)24)13-10-25-22(28)15-21(27)17-6-3-2-4-7-17/h2-4,6-9,14,21H,5,10-13,15-16H2,1H3,(H,25,28)
InChIKeyJINFWWDEOAUPPC-UHFFFAOYSA-N
XLogP2.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110201783) is 1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is CS(=O)(=O)N1CCCN(Cc2ccc(F)cc2F)CCNC(=O)CC1c1ccccc1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is JINFWWDEOAUPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3S/c1-31(29,30)27-12-5-11-26(16-18-8-9-19(23)14-20(18)24)13-10-25-22(28)15-21(27)17-6-3-2-4-7-17/h2-4,6-9,14,21H,5,10-13,15-16H2,1H3,(H,25,28).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 451.54 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).