8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one

C23H29N3O5S — CID 110200878

IUPAC8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCN(C(=O)COCc2ccccc2)CCN1
InChIInChI=1S/C23H29N3O5S/c27-22-12-16-26(32(29,30)21-10-5-2-6-11-21)15-7-14-25(17-13-24-22)23(28)19-31-18-20-8-3-1-4-9-20/h1-6,8-11H,7,12-19H2,(H,24,27)
InChIKeyMXLZYTKPHRQJIE-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.63
Rot. Bonds6

About 8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110200878) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110200878
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCN(C(=O)COCc2ccccc2)CCN1
InChIInChI=1S/C23H29N3O5S/c27-22-12-16-26(32(29,30)21-10-5-2-6-11-21)15-7-14-25(17-13-24-22)23(28)19-31-18-20-8-3-1-4-9-20/h1-6,8-11H,7,12-19H2,(H,24,27)
InChIKeyMXLZYTKPHRQJIE-UHFFFAOYSA-N
XLogP1.63
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
8-(benzenesulfonyl)-1-(2-methylpyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
CID 110200844
8-(benzenesulfonyl)-1-(2,4-dimethoxybenzoyl)-1,4,8-triazacycloundecan-5-one
CID 110200820
8-(benzenesulfonyl)-N-(3,4-dimethylphenyl)-5-oxo-1,4,8-triazacycloundecane-1-carboxamide
CID 110200931
8-(benzenesulfonyl)-1-(2,6-dimethoxypyridine-3-carbonyl)-1,4,8-triazacycloundecan-5-one
CID 110200804
8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride
CID 146064783
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 55360118
1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one
CID 62045405
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730
8-(benzenesulfonyl)-1-(oxan-4-yl)-1,4,8-triazacycloundecan-5-one
CID 110200941
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
5-(benzenesulfonyl)-9-(morpholine-4-carbonyl)-1,5-diazacycloundecan-2-one
CID 110199920

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one (CID 110200878) is 8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one is O=C1CCN(S(=O)(=O)c2ccccc2)CCCN(C(=O)COCc2ccccc2)CCN1.
What is the InChIKey of 8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is MXLZYTKPHRQJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c27-22-12-16-26(32(29,30)21-10-5-2-6-11-21)15-7-14-25(17-13-24-22)23(28)19-31-18-20-8-3-1-4-9-20/h1-6,8-11H,7,12-19H2,(H,24,27).
What are the key properties of 8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 459.57 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-(2-phenylmethoxyacetyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).