1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

C20H27N5O4S — CID 110201775

IUPAC1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCn1ccnc1C(=O)N1CCCN(S(C)(=O)=O)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C20H27N5O4S/c1-23-13-9-22-19(23)20(27)24-11-6-12-25(30(2,28)29)17(15-18(26)21-10-14-24)16-7-4-3-5-8-16/h3-5,7-9,13,17H,6,10-12,14-15H2,1-2H3,(H,21,26)
InChIKeyNYWMNSDFVMNQLW-UHFFFAOYSA-N
MW433.53 g/mol
LogP0.78
Rot. Bonds3

About 1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201775) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201775
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCn1ccnc1C(=O)N1CCCN(S(C)(=O)=O)C(c2ccccc2)CC(=O)NCC1
InChIInChI=1S/C20H27N5O4S/c1-23-13-9-22-19(23)20(27)24-11-6-12-25(30(2,28)29)17(15-18(26)21-10-14-24)16-7-4-3-5-8-16/h3-5,7-9,13,17H,6,10-12,14-15H2,1-2H3,(H,21,26)
InChIKeyNYWMNSDFVMNQLW-UHFFFAOYSA-N
XLogP0.78
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110201775) is 1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is Cn1ccnc1C(=O)N1CCCN(S(C)(=O)=O)C(c2ccccc2)CC(=O)NCC1.
What is the InChIKey of 1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is NYWMNSDFVMNQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-23-13-9-22-19(23)20(27)24-11-6-12-25(30(2,28)29)17(15-18(26)21-10-14-24)16-7-4-3-5-8-16/h3-5,7-9,13,17H,6,10-12,14-15H2,1-2H3,(H,21,26).
What are the key properties of 1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 433.53 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazole-2-carbonyl)-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).