5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

C20H33N5O4S — CID 110201741

IUPAC5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCCn1cc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCNC(=O)CC3)CC2)cn1
InChIInChI=1S/C20H33N5O4S/c1-2-24-16-18(15-22-24)30(28,29)25-13-7-17(8-14-25)20(27)23-11-6-4-3-5-10-21-19(26)9-12-23/h15-17H,2-14H2,1H3,(H,21,26)
InChIKeyFAVOHOJRENQMMK-UHFFFAOYSA-N
MW439.58 g/mol
LogP1.21
Rot. Bonds4

About 5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201741) has the molecular formula C20H33N5O4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201741
Molecular FormulaC20H33N5O4S
Molecular Weight439.58 g/mol
Exact Mass439.23
IUPAC Name5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCCn1cc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCNC(=O)CC3)CC2)cn1
InChIInChI=1S/C20H33N5O4S/c1-2-24-16-18(15-22-24)30(28,29)25-13-7-17(8-14-25)20(27)23-11-6-4-3-5-10-21-19(26)9-12-23/h15-17H,2-14H2,1H3,(H,21,26)
InChIKeyFAVOHOJRENQMMK-UHFFFAOYSA-N
XLogP1.21
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201741) is 5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is CCn1cc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCNC(=O)CC3)CC2)cn1.
What is the InChIKey of 5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is FAVOHOJRENQMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4S/c1-2-24-16-18(15-22-24)30(28,29)25-13-7-17(8-14-25)20(27)23-11-6-4-3-5-10-21-19(26)9-12-23/h15-17H,2-14H2,1H3,(H,21,26).
What are the key properties of 5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 439.58 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).