5-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one

C22H38N6O4S — CID 110199983

IUPAC5-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCC(C)CN1CCN(C(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1
InChIInChI=1S/C22H38N6O4S/c1-18(2)15-26-11-13-27(14-12-26)22(30)19-5-4-9-28(10-7-20(29)23-8-6-19)33(31,32)21-16-25(3)17-24-21/h16-19H,4-15H2,1-3H3,(H,23,29)
InChIKeyQAHYPWBAXWKTMG-UHFFFAOYSA-N
MW482.65 g/mol
LogP0.52
Rot. Bonds5

About 5-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one

5-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110199983) has the molecular formula C22H38N6O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is 5-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110199983
Molecular FormulaC22H38N6O4S
Molecular Weight482.65 g/mol
Exact Mass482.27
IUPAC Name5-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCC(C)CN1CCN(C(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1
InChIInChI=1S/C22H38N6O4S/c1-18(2)15-26-11-13-27(14-12-26)22(30)19-5-4-9-28(10-7-20(29)23-8-6-19)33(31,32)21-16-25(3)17-24-21/h16-19H,4-15H2,1-3H3,(H,23,29)
InChIKeyQAHYPWBAXWKTMG-UHFFFAOYSA-N
XLogP0.52
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 50.52
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-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one (CID 110199983) is 5-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one is CC(C)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-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is QAHYPWBAXWKTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O4S/c1-18(2)15-26-11-13-27(14-12-26)22(30)19-5-4-9-28(10-7-20(29)23-8-6-19)33(31,32)21-16-25(3)17-24-21/h16-19H,4-15H2,1-3H3,(H,23,29).
What are the key properties of 5-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one?
5-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 482.65 g/mol, XLogP of 0.52, 5 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-(2-methylpropyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110199983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).