9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

C17H23FN2O3S — CID 72863038

IUPAC9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC2(CCC(=O)N(C)C2)CC1
InChIInChI=1S/C17H23FN2O3S/c1-13-11-14(18)3-4-15(13)24(22,23)20-9-7-17(8-10-20)6-5-16(21)19(2)12-17/h3-4,11H,5-10,12H2,1-2H3
InChIKeyULECCIYXGJUSBV-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.16
Rot. Bonds2

About 9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72863038) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 g/mol. Its IUPAC name is 9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72863038
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC2(CCC(=O)N(C)C2)CC1
InChIInChI=1S/C17H23FN2O3S/c1-13-11-14(18)3-4-15(13)24(22,23)20-9-7-17(8-10-20)6-5-16(21)19(2)12-17/h3-4,11H,5-10,12H2,1-2H3
InChIKeyULECCIYXGJUSBV-UHFFFAOYSA-N
XLogP2.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
[1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777543
1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 30668162
3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149357
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072902
1-(4-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779305
methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
(6R)-2-cyclopropyl-8-(5-fluoro-2-methylphenyl)sulfonyl-2,8-diazaspiro[5.5]undecan-3-one
CID 97115364
4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 80672227
1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871460

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one (CID 72863038) is 9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one is Cc1cc(F)ccc1S(=O)(=O)N1CCC2(CCC(=O)N(C)C2)CC1.
What is the InChIKey of 9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ULECCIYXGJUSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3S/c1-13-11-14(18)3-4-15(13)24(22,23)20-9-7-17(8-10-20)6-5-16(21)19(2)12-17/h3-4,11H,5-10,12H2,1-2H3.
What are the key properties of 9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one?
9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 354.45 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluoro-2-methylphenyl)sulfonyl-2-methyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72863038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).