5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

C24H30FNO3S — CID 72700250

IUPAC5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc4c(c3)CCS4(=O)=O)cc2)CC1
InChIInChI=1S/C24H30FNO3S/c1-24(2,25)17-26-12-9-18(10-13-26)16-29-22-6-3-19(4-7-22)20-5-8-23-21(15-20)11-14-30(23,27)28/h3-8,15,18H,9-14,16-17H2,1-2H3
InChIKeyCZMGQGRQSTYWRB-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.52
Rot. Bonds6

About 5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 72700250) has the molecular formula C24H30FNO3S and a molecular weight of 431.57 g/mol. Its IUPAC name is 5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID72700250
Molecular FormulaC24H30FNO3S
Molecular Weight431.57 g/mol
Exact Mass431.19
IUPAC Name5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc4c(c3)CCS4(=O)=O)cc2)CC1
InChIInChI=1S/C24H30FNO3S/c1-24(2,25)17-26-12-9-18(10-13-26)16-29-22-6-3-19(4-7-22)20-5-8-23-21(15-20)11-14-30(23,27)28/h3-8,15,18H,9-14,16-17H2,1-2H3
InChIKeyCZMGQGRQSTYWRB-UHFFFAOYSA-N
XLogP4.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide with MolForge

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Related Compounds

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine
CID 10501122
(R)-3-(5,5-Dioxo-5H-5lambda6-dibenzothiophen-3-yloxy)-1-aza-bicyclo[2.2.2]octane
CID 57396322
(S)-3-(5,5-Dioxo-5H-5lambda6-dibenzothiophen-3-yloxy)-1-aza-bicyclo[2.2.2]octane
CID 57399776
2-Methoxy-10-(2-N,N-dimethylaminoethyl)benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (14)
CID 129012314
2-Ethoxy-10-[(2-N,N-dimethylamino-2-methyl)ethyl]benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (17)
CID 129012317
2-Benzyloxy-10-[(2-N,N-dimethylamino-2-methyl)ethyl]benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (18)
CID 129012318
2-Isopropoxy-10-[(2-N,N-dimethylamino-2-methyl)ethyl]benzo[d] isothiazolo[3,2-a]indol-S,S-dioxide (19)
CID 129012319
2-Cyclohexylmethyloxy-10-[(2-N,N-dimethylamino-2-methyl)ethyl]benzo[d] isothiazolo[3,2-a]indol-S,S-dioxide (20)
CID 129012320
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methyl-1,1-dioxothian-4-amine
CID 71976352
1-[[6-(4-methylsulfonylphenyl)-2H-chromen-2-yl]methyl]-4-propylpiperidine
CID 172437830
1-Butyl-4-(6-ethoxy-1-benzothiophen-3-yl)piperidine;trifluoromethanesulfonic acid
CID 9869205
1,1-Dimethylethyl 4-({[3-fluoro-4'-(methylsulfonyl)-4-biphenylyl]oxy}methyl)-1-piperidinecarboxylate
CID 24993711

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 72700250) is 5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is CC(C)(F)CN1CCC(COc2ccc(-c3ccc4c(c3)CCS4(=O)=O)cc2)CC1.
What is the InChIKey of 5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is CZMGQGRQSTYWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3S/c1-24(2,25)17-26-12-9-18(10-13-26)16-29-22-6-3-19(4-7-22)20-5-8-23-21(15-20)11-14-30(23,27)28/h3-8,15,18H,9-14,16-17H2,1-2H3.
What are the key properties of 5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 431.57 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 72700250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).