5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one

C20H29N3O5S — CID 110199920

IUPAC5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)N2CCOCC2)CCN1
InChIInChI=1S/C20H29N3O5S/c24-19-9-12-23(29(26,27)18-6-2-1-3-7-18)11-4-5-17(8-10-21-19)20(25)22-13-15-28-16-14-22/h1-3,6-7,17H,4-5,8-16H2,(H,21,24)
InChIKeyHTDGEKCHKGIYEG-UHFFFAOYSA-N
MW423.54 g/mol
LogP0.84
Rot. Bonds3

About 5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one

5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one (PubChem CID 110199920) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one
PubChem CID110199920
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)N2CCOCC2)CCN1
InChIInChI=1S/C20H29N3O5S/c24-19-9-12-23(29(26,27)18-6-2-1-3-7-18)11-4-5-17(8-10-21-19)20(25)22-13-15-28-16-14-22/h1-3,6-7,17H,4-5,8-16H2,(H,21,24)
InChIKeyHTDGEKCHKGIYEG-UHFFFAOYSA-N
XLogP0.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110199908
1-(benzenesulfonyl)-N-(4-morpholin-4-ylphenyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199911
5-(1-methylimidazol-4-yl)sulfonyl-9-(4-phenylpiperazine-1-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199981
morpholin-4-yl-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 16605464
8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one
CID 110200941
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199882
1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199905
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-3-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199888
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
N-benzyl-1-(oxane-4-carbonyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199669
4-[3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 37355621
[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 1090398

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one (CID 110199920) is 5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one is O=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)N2CCOCC2)CCN1.
What is the InChIKey of 5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one?
The InChIKey is HTDGEKCHKGIYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c24-19-9-12-23(29(26,27)18-6-2-1-3-7-18)11-4-5-17(8-10-21-19)20(25)22-13-15-28-16-14-22/h1-3,6-7,17H,4-5,8-16H2,(H,21,24).
What are the key properties of 5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one?
5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one has a molecular weight of 423.54 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110199920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).