8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one

C23H29N5O3S2 — CID 110201796

IUPAC8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
SMILESCS(=O)(=O)N1CCCN(Cc2cn[nH]c2-c2cccs2)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C23H29N5O3S2/c1-33(30,31)28-12-6-11-27(17-19-16-25-26-23(19)21-9-5-14-32-21)13-10-24-22(29)15-20(28)18-7-3-2-4-8-18/h2-5,7-9,14,16,20H,6,10-13,15,17H2,1H3,(H,24,29)(H,25,26)
InChIKeyGVNMHTQAXMGLKX-UHFFFAOYSA-N
MW487.65 g/mol
LogP2.85
Rot. Bonds5

About 8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one

8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one (PubChem CID 110201796) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
PubChem CID110201796
Molecular FormulaC23H29N5O3S2
Molecular Weight487.65 g/mol
Exact Mass487.17
IUPAC Name8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
SMILESCS(=O)(=O)N1CCCN(Cc2cn[nH]c2-c2cccs2)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C23H29N5O3S2/c1-33(30,31)28-12-6-11-27(17-19-16-25-26-23(19)21-9-5-14-32-21)13-10-24-22(29)15-20(28)18-7-3-2-4-8-18/h2-5,7-9,14,16,20H,6,10-13,15,17H2,1H3,(H,24,29)(H,25,26)
InChIKeyGVNMHTQAXMGLKX-UHFFFAOYSA-N
XLogP2.85
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one (CID 110201796) is 8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one is CS(=O)(=O)N1CCCN(Cc2cn[nH]c2-c2cccs2)CCNC(=O)CC1c1ccccc1.
What is the InChIKey of 8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
The InChIKey is GVNMHTQAXMGLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-33(30,31)28-12-6-11-27(17-19-16-25-26-23(19)21-9-5-14-32-21)13-10-24-22(29)15-20(28)18-7-3-2-4-8-18/h2-5,7-9,14,16,20H,6,10-13,15,17H2,1H3,(H,24,29)(H,25,26).
What are the key properties of 8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one?
8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one has a molecular weight of 487.65 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-7-phenyl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).