1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

C26H29FN4O3S — CID 110201975

IUPAC1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESO=C1CC(c2ccccc2)N(Cc2ccncc2)CCCN(S(=O)(=O)c2cccc(F)c2)CCN1
InChIInChI=1S/C26H29FN4O3S/c27-23-8-4-9-24(18-23)35(33,34)31-16-5-15-30(20-21-10-12-28-13-11-21)25(19-26(32)29-14-17-31)22-6-2-1-3-7-22/h1-4,6-13,18,25H,5,14-17,19-20H2,(H,29,32)
InChIKeyKBOCGCQAELBMLG-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.36
Rot. Bonds5

About 1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110201975) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110201975
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESO=C1CC(c2ccccc2)N(Cc2ccncc2)CCCN(S(=O)(=O)c2cccc(F)c2)CCN1
InChIInChI=1S/C26H29FN4O3S/c27-23-8-4-9-24(18-23)35(33,34)31-16-5-15-30(20-21-10-12-28-13-11-21)25(19-26(32)29-14-17-31)22-6-2-1-3-7-22/h1-4,6-13,18,25H,5,14-17,19-20H2,(H,29,32)
InChIKeyKBOCGCQAELBMLG-UHFFFAOYSA-N
XLogP3.36
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (CID 110201975) is 1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is O=C1CC(c2ccccc2)N(Cc2ccncc2)CCCN(S(=O)(=O)c2cccc(F)c2)CCN1.
What is the InChIKey of 1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is KBOCGCQAELBMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c27-23-8-4-9-24(18-23)35(33,34)31-16-5-15-30(20-21-10-12-28-13-11-21)25(19-26(32)29-14-17-31)22-6-2-1-3-7-22/h1-4,6-13,18,25H,5,14-17,19-20H2,(H,29,32).
What are the key properties of 1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 496.61 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).