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

C19H31N5O4S — CID 110201733

IUPAC5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCNC(=O)CC3)CC2)c1
InChIInChI=1S/C19H31N5O4S/c1-22-14-18(21-15-22)29(27,28)24-12-6-16(7-13-24)19(26)23-10-5-3-2-4-9-20-17(25)8-11-23/h14-16H,2-13H2,1H3,(H,20,25)
InChIKeyJMOLWXHTDFTFDA-UHFFFAOYSA-N
MW425.56 g/mol
LogP0.73
Rot. Bonds3

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

5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201733) has the molecular formula C19H31N5O4S and a molecular weight of 425.56 g/mol. Its IUPAC name is 5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201733
Molecular FormulaC19H31N5O4S
Molecular Weight425.56 g/mol
Exact Mass425.21
IUPAC Name5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCNC(=O)CC3)CC2)c1
InChIInChI=1S/C19H31N5O4S/c1-22-14-18(21-15-22)29(27,28)24-12-6-16(7-13-24)19(26)23-10-5-3-2-4-9-20-17(25)8-11-23/h14-16H,2-13H2,1H3,(H,20,25)
InChIKeyJMOLWXHTDFTFDA-UHFFFAOYSA-N
XLogP0.73
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201733) is 5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is Cn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCCCCCNC(=O)CC3)CC2)c1.
What is the InChIKey of 5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is JMOLWXHTDFTFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4S/c1-22-14-18(21-15-22)29(27,28)24-12-6-16(7-13-24)19(26)23-10-5-3-2-4-9-20-17(25)8-11-23/h14-16H,2-13H2,1H3,(H,20,25).
What are the key properties of 5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 425.56 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).