4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane

C22H30FN3O3S — CID 91924092

IUPAC4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)CC(Cc1cccc(F)c1)CCO2
InChIInChI=1S/C22H30FN3O3S/c1-16-21(17(2)25(3)24-16)30(27,28)26-10-8-22(9-11-26)15-19(7-12-29-22)13-18-5-4-6-20(23)14-18/h4-6,14,19H,7-13,15H2,1-3H3
InChIKeyWOFALWIPTIEGEV-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.37
Rot. Bonds4

About 4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane

4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 91924092) has the molecular formula C22H30FN3O3S and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
PubChem CID91924092
Molecular FormulaC22H30FN3O3S
Molecular Weight435.57 g/mol
Exact Mass435.20
IUPAC Name4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)CC(Cc1cccc(F)c1)CCO2
InChIInChI=1S/C22H30FN3O3S/c1-16-21(17(2)25(3)24-16)30(27,28)26-10-8-22(9-11-26)15-19(7-12-29-22)13-18-5-4-6-20(23)14-18/h4-6,14,19H,7-13,15H2,1-3H3
InChIKeyWOFALWIPTIEGEV-UHFFFAOYSA-N
XLogP3.37
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane (CID 91924092) is 4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)CC(Cc1cccc(F)c1)CCO2.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is WOFALWIPTIEGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3S/c1-16-21(17(2)25(3)24-16)30(27,28)26-10-8-22(9-11-26)15-19(7-12-29-22)13-18-5-4-6-20(23)14-18/h4-6,14,19H,7-13,15H2,1-3H3.
What are the key properties of 4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane?
4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 435.57 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 91924092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).