5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one

C19H32N6O4S — CID 110199971

IUPAC5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
SMILESCN1CCN(C(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1
InChIInChI=1S/C19H32N6O4S/c1-22-10-12-24(13-11-22)19(27)16-4-3-8-25(9-6-17(26)20-7-5-16)30(28,29)18-14-23(2)15-21-18/h14-16H,3-13H2,1-2H3,(H,20,26)
InChIKeyQEURZRPFUDSUTJ-UHFFFAOYSA-N
MW440.57 g/mol
LogP-0.51
Rot. Bonds3

About 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one

5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one (PubChem CID 110199971) has the molecular formula C19H32N6O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
PubChem CID110199971
Molecular FormulaC19H32N6O4S
Molecular Weight440.57 g/mol
Exact Mass440.22
IUPAC Name5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
SMILESCN1CCN(C(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1
InChIInChI=1S/C19H32N6O4S/c1-22-10-12-24(13-11-22)19(27)16-4-3-8-25(9-6-17(26)20-7-5-16)30(28,29)18-14-23(2)15-21-18/h14-16H,3-13H2,1-2H3,(H,20,26)
InChIKeyQEURZRPFUDSUTJ-UHFFFAOYSA-N
XLogP-0.51
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one (CID 110199971) is 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one is CN1CCN(C(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1.
What is the InChIKey of 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one?
The InChIKey is QEURZRPFUDSUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O4S/c1-22-10-12-24(13-11-22)19(27)16-4-3-8-25(9-6-17(26)20-7-5-16)30(28,29)18-14-23(2)15-21-18/h14-16H,3-13H2,1-2H3,(H,20,26).
What are the key properties of 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one?
5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one has a molecular weight of 440.57 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-methylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110199971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).