9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane

C21H28FN3O3S — CID 91924091

IUPAC9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane
SMILESCCn1cc(S(=O)(=O)N2CCC3(CC2)CC(Cc2ccc(F)cc2)CCO3)cn1
InChIInChI=1S/C21H28FN3O3S/c1-2-24-16-20(15-23-24)29(26,27)25-10-8-21(9-11-25)14-18(7-12-28-21)13-17-3-5-19(22)6-4-17/h3-6,15-16,18H,2,7-14H2,1H3
InChIKeyHVHJYMWMSWCFDY-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.23
Rot. Bonds5

About 9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane

9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 91924091) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is 9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane
PubChem CID91924091
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Name9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane
SMILESCCn1cc(S(=O)(=O)N2CCC3(CC2)CC(Cc2ccc(F)cc2)CCO3)cn1
InChIInChI=1S/C21H28FN3O3S/c1-2-24-16-20(15-23-24)29(26,27)25-10-8-21(9-11-25)14-18(7-12-28-21)13-17-3-5-19(22)6-4-17/h3-6,15-16,18H,2,7-14H2,1H3
InChIKeyHVHJYMWMSWCFDY-UHFFFAOYSA-N
XLogP3.23
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole
CID 71860561
4-(3-Fluorobenzyl)-1-oxa-9-azaspiro[5.5]undec-9-YL (1,3,5-trimethyl-1H-pyrazol-4-YL) sulfone
CID 91924092
N-benzyl-9-(1-ethylpyrazol-4-yl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 91919095
1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2-(4-fluorophenyl)piperidine
CID 56889664
(4S)-4-[(4-methylphenyl)methyl]-9-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
CID 164642245
4-benzyl-1-{[1-(difluoromethyl)-1H-pyrazol-4-yl]sulfonyl}piperidine
CID 19615185
N-{[4-(2-Fluorophenyl)oxan-4-YL]methyl}-3-methyl-1-propylpyrazole-4-sulfonamide
CID 46971798
1-Butyl-N-{[4-(2-fluorophenyl)oxan-4-YL]methyl}-3-methylpyrazole-4-sulfonamide
CID 46972466
4-[(4-Fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine
CID 53556116
4-[(2-Fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine
CID 53597528
N-[4-(4-fluorophenyl)oxan-4-yl]-1-methylpyrazole-4-sulfonamide
CID 56793692
N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrazole-4-sulfonamide
CID 72930290

Frequently Asked Questions

What is the IUPAC name of 9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane (CID 91924091) is 9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane is CCn1cc(S(=O)(=O)N2CCC3(CC2)CC(Cc2ccc(F)cc2)CCO3)cn1.
What is the InChIKey of 9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is HVHJYMWMSWCFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-2-24-16-20(15-23-24)29(26,27)25-10-8-21(9-11-25)14-18(7-12-28-21)13-17-3-5-19(22)6-4-17/h3-6,15-16,18H,2,7-14H2,1H3.
What are the key properties of 9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane?
9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 421.54 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 91924091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).