5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one

C26H33FN4O4S — CID 110199908

IUPAC5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CCN1
InChIInChI=1S/C26H33FN4O4S/c27-22-8-10-23(11-9-22)29-17-19-30(20-18-29)26(33)21-5-4-15-31(16-13-25(32)28-14-12-21)36(34,35)24-6-2-1-3-7-24/h1-3,6-11,21H,4-5,12-20H2,(H,28,32)
InChIKeyOTSATZFENRNOOG-UHFFFAOYSA-N
MW516.64 g/mol
LogP2.47
Rot. Bonds4

About 5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one

5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110199908) has the molecular formula C26H33FN4O4S and a molecular weight of 516.64 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110199908
Molecular FormulaC26H33FN4O4S
Molecular Weight516.64 g/mol
Exact Mass516.22
IUPAC Name5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CCN1
InChIInChI=1S/C26H33FN4O4S/c27-22-8-10-23(11-9-22)29-17-19-30(20-18-29)26(33)21-5-4-15-31(16-13-25(32)28-14-12-21)36(34,35)24-6-2-1-3-7-24/h1-3,6-11,21H,4-5,12-20H2,(H,28,32)
InChIKeyOTSATZFENRNOOG-UHFFFAOYSA-N
XLogP2.47
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199920
5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199981
1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199911
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
[4-(4-fluorophenyl)piperazin-1-yl]-(1-phenylpiperidin-4-yl)methanone
CID 17152277
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 2967478
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
(4-phenylpiperazin-1-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 46602664
1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199905
1-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 648905
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-3-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199888

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one (CID 110199908) is 5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one is O=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CCN1.
What is the InChIKey of 5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is OTSATZFENRNOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4S/c27-22-8-10-23(11-9-22)29-17-19-30(20-18-29)26(33)21-5-4-15-31(16-13-25(32)28-14-12-21)36(34,35)24-6-2-1-3-7-24/h1-3,6-11,21H,4-5,12-20H2,(H,28,32).
What are the key properties of 5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one?
5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 516.64 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110199908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).