4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C16H23FN2O4S — CID 118743606

IUPAC4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCS(=O)(=O)N1CCOCC2(CN(Cc3ccc(F)cc3)CCO2)C1
InChIInChI=1S/C16H23FN2O4S/c1-24(20,21)19-7-8-22-13-16(12-19)11-18(6-9-23-16)10-14-2-4-15(17)5-3-14/h2-5H,6-13H2,1H3
InChIKeyHNTUZJYJVRURDK-UHFFFAOYSA-N
MW358.44 g/mol
LogP0.69
Rot. Bonds3

About 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 118743606) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID118743606
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCS(=O)(=O)N1CCOCC2(CN(Cc3ccc(F)cc3)CCO2)C1
InChIInChI=1S/C16H23FN2O4S/c1-24(20,21)19-7-8-22-13-16(12-19)11-18(6-9-23-16)10-14-2-4-15(17)5-3-14/h2-5H,6-13H2,1H3
InChIKeyHNTUZJYJVRURDK-UHFFFAOYSA-N
XLogP0.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluorophenyl)methyl]-N-methylmorpholine-4-sulfonamide
CID 45804474
N-[(4-fluorophenyl)methyl]-N-methylmorpholine-4-sulfonamide
CID 45804494
N-ethyl-N-[(3-fluorophenyl)methyl]morpholine-4-sulfonamide
CID 45804523
N-{2-[4-(2-fluorobenzyl)morpholin-2-yl]ethyl}methanesulfonamide
CID 56756954
9-[(4-Fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane
CID 97372209
(5aR,8aS)-7-[(4-fluorophenyl)methyl]-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420236
(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97511561
8-(Cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118746584
4-[(4-Fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743605
(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127022559
4-[(4-Fluorophenyl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131641424
4-[(4-Fluorophenyl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131642635

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 118743606) is 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is CS(=O)(=O)N1CCOCC2(CN(Cc3ccc(F)cc3)CCO2)C1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is HNTUZJYJVRURDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-24(20,21)19-7-8-22-13-16(12-19)11-18(6-9-23-16)10-14-2-4-15(17)5-3-14/h2-5H,6-13H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 358.44 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 118743606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).