(6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C16H23FN2O4S — CID 97373137

IUPAC(6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCS(=O)(=O)N1CCOC[C@]2(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/t16-/m0/s1
InChIKeyHNTUZJYJVRURDK-INIZCTEOSA-N
MW358.44 g/mol
LogP0.69
Rot. Bonds3

About (6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

(6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 97373137) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is (6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID97373137
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name(6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCS(=O)(=O)N1CCOC[C@]2(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/t16-/m0/s1
InChIKeyHNTUZJYJVRURDK-INIZCTEOSA-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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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of (6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 97373137) is (6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for (6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is CS(=O)(=O)N1CCOC[C@]2(CN(Cc3ccc(F)cc3)CCO2)C1.
What is the InChIKey of (6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is HNTUZJYJVRURDK-INIZCTEOSA-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/t16-/m0/s1.
What are the key properties of (6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
(6S)-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 (6S)-4-[(4-fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97373137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).