5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one

C16H23FN2O3S — CID 110201446

IUPAC5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one
SMILESCN1CCCCCCN(S(=O)(=O)c2cccc(F)c2)CCC1=O
InChIInChI=1S/C16H23FN2O3S/c1-18-10-4-2-3-5-11-19(12-9-16(18)20)23(21,22)15-8-6-7-14(17)13-15/h6-8,13H,2-5,9-12H2,1H3
InChIKeyXRDGWKHCACGEKK-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.24
Rot. Bonds2

About 5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one

5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one (PubChem CID 110201446) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one
PubChem CID110201446
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one
SMILESCN1CCCCCCN(S(=O)(=O)c2cccc(F)c2)CCC1=O
InChIInChI=1S/C16H23FN2O3S/c1-18-10-4-2-3-5-11-19(12-9-16(18)20)23(21,22)15-8-6-7-14(17)13-15/h6-8,13H,2-5,9-12H2,1H3
InChIKeyXRDGWKHCACGEKK-UHFFFAOYSA-N
XLogP2.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-methylpyrrolidin-2-one
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8-(3-fluorophenyl)sulfonyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16896776
1-(3-fluorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585208
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CID 55352199
1-(3-fluorophenyl)sulfonyl-2,5-dihydropyrrole
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CID 16775048
1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine
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2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one (CID 110201446) is 5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one is CN1CCCCCCN(S(=O)(=O)c2cccc(F)c2)CCC1=O.
What is the InChIKey of 5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one?
The InChIKey is XRDGWKHCACGEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-18-10-4-2-3-5-11-19(12-9-16(18)20)23(21,22)15-8-6-7-14(17)13-15/h6-8,13H,2-5,9-12H2,1H3.
What are the key properties of 5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one?
5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one has a molecular weight of 342.44 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).