7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one

C24H28N4O3S2 — CID 110201974

IUPAC7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one
SMILESO=C1CC(c2ccccc2)N(Cc2ccncc2)CCCN(S(=O)(=O)c2cccs2)CCN1
InChIInChI=1S/C24H28N4O3S2/c29-23-18-22(21-6-2-1-3-7-21)27(19-20-9-11-25-12-10-20)14-5-15-28(16-13-26-23)33(30,31)24-8-4-17-32-24/h1-4,6-12,17,22H,5,13-16,18-19H2,(H,26,29)
InChIKeyYWRWHRORPVLHOJ-UHFFFAOYSA-N
MW484.65 g/mol
LogP3.29
Rot. Bonds5

About 7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one

7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201974) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201974
Molecular FormulaC24H28N4O3S2
Molecular Weight484.65 g/mol
Exact Mass484.16
IUPAC Name7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one
SMILESO=C1CC(c2ccccc2)N(Cc2ccncc2)CCCN(S(=O)(=O)c2cccs2)CCN1
InChIInChI=1S/C24H28N4O3S2/c29-23-18-22(21-6-2-1-3-7-21)27(19-20-9-11-25-12-10-20)14-5-15-28(16-13-26-23)33(30,31)24-8-4-17-32-24/h1-4,6-12,17,22H,5,13-16,18-19H2,(H,26,29)
InChIKeyYWRWHRORPVLHOJ-UHFFFAOYSA-N
XLogP3.29
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one (CID 110201974) is 7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one is O=C1CC(c2ccccc2)N(Cc2ccncc2)CCCN(S(=O)(=O)c2cccs2)CCN1.
What is the InChIKey of 7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is YWRWHRORPVLHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c29-23-18-22(21-6-2-1-3-7-21)27(19-20-9-11-25-12-10-20)14-5-15-28(16-13-26-23)33(30,31)24-8-4-17-32-24/h1-4,6-12,17,22H,5,13-16,18-19H2,(H,26,29).
What are the key properties of 7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one?
7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 484.65 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-8-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).