1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

C23H28FN3O4S — CID 110199882

IUPAC1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)NCc2ccc(F)cc2)CCN1
InChIInChI=1S/C23H28FN3O4S/c24-20-10-8-18(9-11-20)17-26-23(29)19-5-4-15-27(16-13-22(28)25-14-12-19)32(30,31)21-6-2-1-3-7-21/h1-3,6-11,19H,4-5,12-17H2,(H,25,28)(H,26,29)
InChIKeyYKTFBCAWUYMLPT-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.44
Rot. Bonds5

About 1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199882) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199882
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)NCc2ccc(F)cc2)CCN1
InChIInChI=1S/C23H28FN3O4S/c24-20-10-8-18(9-11-20)17-26-23(29)19-5-4-15-27(16-13-22(28)25-14-12-19)32(30,31)21-6-2-1-3-7-21/h1-3,6-11,19H,4-5,12-17H2,(H,25,28)(H,26,29)
InChIKeyYKTFBCAWUYMLPT-UHFFFAOYSA-N
XLogP2.44
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-oxo-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199734
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
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)-N-[(1-methylbenzimidazol-2-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199923
N-[(3,5-difluorophenyl)methyl]-1-methylsulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199806
N-[(4-fluorophenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3242560
5-(benzenesulfonyl)-9-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,5-diazacycloundecan-2-one
CID 110199908
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875
4-oxo-N-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonyl-1,5-diazacycloundecane-8-carboxamide
CID 110199763
1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199768

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110199882) is 1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is O=C1CCN(S(=O)(=O)c2ccccc2)CCCC(C(=O)NCc2ccc(F)cc2)CCN1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is YKTFBCAWUYMLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c24-20-10-8-18(9-11-20)17-26-23(29)19-5-4-15-27(16-13-22(28)25-14-12-19)32(30,31)21-6-2-1-3-7-21/h1-3,6-11,19H,4-5,12-17H2,(H,25,28)(H,26,29).
What are the key properties of 1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).