8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one

C25H31N5O3S — CID 110201797

IUPAC8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
SMILESCS(=O)(=O)N1CCCN(Cc2cn[nH]c2-c2ccccc2)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C25H31N5O3S/c1-34(32,33)30-15-8-14-29(19-22-18-27-28-25(22)21-11-6-3-7-12-21)16-13-26-24(31)17-23(30)20-9-4-2-5-10-20/h2-7,9-12,18,23H,8,13-17,19H2,1H3,(H,26,31)(H,27,28)
InChIKeyHIFVOEOSTOKXMU-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.79
Rot. Bonds5

About 8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one

8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one (PubChem CID 110201797) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
PubChem CID110201797
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
SMILESCS(=O)(=O)N1CCCN(Cc2cn[nH]c2-c2ccccc2)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C25H31N5O3S/c1-34(32,33)30-15-8-14-29(19-22-18-27-28-25(22)21-11-6-3-7-12-21)16-13-26-24(31)17-23(30)20-9-4-2-5-10-20/h2-7,9-12,18,23H,8,13-17,19H2,1H3,(H,26,31)(H,27,28)
InChIKeyHIFVOEOSTOKXMU-UHFFFAOYSA-N
XLogP2.79
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one (CID 110201797) is 8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one is CS(=O)(=O)N1CCCN(Cc2cn[nH]c2-c2ccccc2)CCNC(=O)CC1c1ccccc1.
What is the InChIKey of 8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The InChIKey is HIFVOEOSTOKXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-34(32,33)30-15-8-14-29(19-22-18-27-28-25(22)21-11-6-3-7-12-21)16-13-26-24(31)17-23(30)20-9-4-2-5-10-20/h2-7,9-12,18,23H,8,13-17,19H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one has a molecular weight of 481.62 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-7-phenyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).