6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one

C16H20F4N2O3S — CID 123514251

IUPAC6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one
SMILESO=C1CCCN(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)CCCCCN1
InChIInChI=1S/C16H20F4N2O3S/c17-13-9-12(16(18,19)20)10-14(11-13)26(24,25)22-7-3-1-2-6-21-15(23)5-4-8-22/h9-11H,1-8H2,(H,21,23)
InChIKeyLKGBVTPXMVYPPQ-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.92
Rot. Bonds2

About 6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one

6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one (PubChem CID 123514251) has the molecular formula C16H20F4N2O3S and a molecular weight of 396.41 g/mol. Its IUPAC name is 6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one.

Molecular Properties

Compound Name6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one
PubChem CID123514251
Molecular FormulaC16H20F4N2O3S
Molecular Weight396.41 g/mol
Exact Mass396.11
IUPAC Name6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one
SMILESO=C1CCCN(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)CCCCCN1
InChIInChI=1S/C16H20F4N2O3S/c17-13-9-12(16(18,19)20)10-14(11-13)26(24,25)22-7-3-1-2-6-21-15(23)5-4-8-22/h9-11H,1-8H2,(H,21,23)
InChIKeyLKGBVTPXMVYPPQ-UHFFFAOYSA-N
XLogP2.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709305
8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one
CID 54591621
3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
CID 70663656
4-(2,4,6-trifluorophenyl)sulfonyl-1,4-diazepan-2-one
CID 62896310
1-(3,5-difluorophenyl)sulfonylpiperidin-4-one
CID 150339337
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 10566988
[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone
CID 6736916
N-[3-piperidin-1-ylsulfonyl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 138506245
9-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3858399
4-cyclopropylidene-1-(3,5-difluorophenyl)sulfonylpiperidine
CID 121187243
1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709319
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 107327121

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one?
The IUPAC name of 6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one (CID 123514251) is 6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one.
What is the SMILES notation for 6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one?
The canonical SMILES for 6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one is O=C1CCCN(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)CCCCCN1.
What is the InChIKey of 6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one?
The InChIKey is LKGBVTPXMVYPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4N2O3S/c17-13-9-12(16(18,19)20)10-14(11-13)26(24,25)22-7-3-1-2-6-21-15(23)5-4-8-22/h9-11H,1-8H2,(H,21,23).
What are the key properties of 6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one?
6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one has a molecular weight of 396.41 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,6-diazacycloundecan-2-one is sourced from PubChem (CID 123514251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).