5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one

C15H26N4O3S — CID 110201452

IUPAC5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one
SMILESCCn1cc(S(=O)(=O)N2CCCCCCN(C)C(=O)CC2)cn1
InChIInChI=1S/C15H26N4O3S/c1-3-18-13-14(12-16-18)23(21,22)19-10-7-5-4-6-9-17(2)15(20)8-11-19/h12-13H,3-11H2,1-2H3
InChIKeySDKLAJGOAJCHIR-UHFFFAOYSA-N
MW342.47 g/mol
LogP1.32
Rot. Bonds3

About 5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one

5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one (PubChem CID 110201452) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one
PubChem CID110201452
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one
SMILESCCn1cc(S(=O)(=O)N2CCCCCCN(C)C(=O)CC2)cn1
InChIInChI=1S/C15H26N4O3S/c1-3-18-13-14(12-16-18)23(21,22)19-10-7-5-4-6-9-17(2)15(20)8-11-19/h12-13H,3-11H2,1-2H3
InChIKeySDKLAJGOAJCHIR-UHFFFAOYSA-N
XLogP1.32
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one (CID 110201452) is 5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one is CCn1cc(S(=O)(=O)N2CCCCCCN(C)C(=O)CC2)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one?
The InChIKey is SDKLAJGOAJCHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-3-18-13-14(12-16-18)23(21,22)19-10-7-5-4-6-9-17(2)15(20)8-11-19/h12-13H,3-11H2,1-2H3.
What are the key properties of 5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one?
5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one has a molecular weight of 342.47 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).