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

C24H34N6O4S — CID 110199981

IUPAC5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
SMILESCn1cnc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)CCNC(=O)CC2)c1
InChIInChI=1S/C24H34N6O4S/c1-27-18-23(26-19-27)35(33,34)30-12-5-6-20(9-11-25-22(31)10-13-30)24(32)29-16-14-28(15-17-29)21-7-3-2-4-8-21/h2-4,7-8,18-20H,5-6,9-17H2,1H3,(H,25,31)
InChIKeyHRBCHWRRYHKCLG-UHFFFAOYSA-N
MW502.64 g/mol
LogP1.07
Rot. Bonds4

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

5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one (PubChem CID 110199981) has the molecular formula C24H34N6O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
PubChem CID110199981
Molecular FormulaC24H34N6O4S
Molecular Weight502.64 g/mol
Exact Mass502.24
IUPAC Name5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
SMILESCn1cnc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)CCNC(=O)CC2)c1
InChIInChI=1S/C24H34N6O4S/c1-27-18-23(26-19-27)35(33,34)30-12-5-6-20(9-11-25-22(31)10-13-30)24(32)29-16-14-28(15-17-29)21-7-3-2-4-8-21/h2-4,7-8,18-20H,5-6,9-17H2,1H3,(H,25,31)
InChIKeyHRBCHWRRYHKCLG-UHFFFAOYSA-N
XLogP1.07
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110199908
5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199920
1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199965
1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-N-(2-pyridin-2-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199977
1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199911
5-propyl-9-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199454
formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 171317559
(4-phenylpiperazin-1-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 46602664
[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95073364
(E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
CID 117054955
[(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 93069053
[(3R)-1-methylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 96588049

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one (CID 110199981) is 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one is Cn1cnc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)CCNC(=O)CC2)c1.
What is the InChIKey of 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one?
The InChIKey is HRBCHWRRYHKCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O4S/c1-27-18-23(26-19-27)35(33,34)30-12-5-6-20(9-11-25-22(31)10-13-30)24(32)29-16-14-28(15-17-29)21-7-3-2-4-8-21/h2-4,7-8,18-20H,5-6,9-17H2,1H3,(H,25,31).
What are the key properties of 5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one?
5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one has a molecular weight of 502.64 g/mol, XLogP of 1.07, 4 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-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110199981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).