(3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine

C17H21F2N3O2S — CID 95708373

IUPAC(3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H](CCc3c(F)cccc3F)C2)c1
InChIInChI=1S/C17H21F2N3O2S/c1-21-11-17(20-12-21)25(23,24)22-9-3-4-13(10-22)7-8-14-15(18)5-2-6-16(14)19/h2,5-6,11-13H,3-4,7-10H2,1H3/t13-/m1/s1
InChIKeyKTPDHULMYJOTDA-CYBMUJFWSA-N
MW369.44 g/mol
LogP2.73
Rot. Bonds5

About (3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine

(3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine (PubChem CID 95708373) has the molecular formula C17H21F2N3O2S and a molecular weight of 369.44 g/mol. Its IUPAC name is (3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name(3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
PubChem CID95708373
Molecular FormulaC17H21F2N3O2S
Molecular Weight369.44 g/mol
Exact Mass369.13
IUPAC Name(3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H](CCc3c(F)cccc3F)C2)c1
InChIInChI=1S/C17H21F2N3O2S/c1-21-11-17(20-12-21)25(23,24)22-9-3-4-13(10-22)7-8-14-15(18)5-2-6-16(14)19/h2,5-6,11-13H,3-4,7-10H2,1H3/t13-/m1/s1
InChIKeyKTPDHULMYJOTDA-CYBMUJFWSA-N
XLogP2.73
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 95708374
[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanamine
CID 62374632
(3S)-3-[2-(2,6-difluorophenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 26411785
2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
CID 62689062
2-(2-fluorophenyl)-6-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]pyridine
CID 95810657
2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 20958646
N-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 20958662
1-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]pyrrolidin-2-one
CID 110258937
N-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714982
(4S)-1-(1-methylimidazol-4-yl)sulfonylazepan-4-amine
CID 95715901
6-[(3R)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-1H-pyrimidin-2-one
CID 124983935
1-(1-methylimidazol-4-yl)sulfonyl-3-[(5-methyl-1-propylimidazol-2-yl)methyl]piperidine
CID 91911692

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
The IUPAC name of (3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine (CID 95708373) is (3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for (3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
The canonical SMILES for (3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine is Cn1cnc(S(=O)(=O)N2CCC[C@H](CCc3c(F)cccc3F)C2)c1.
What is the InChIKey of (3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
The InChIKey is KTPDHULMYJOTDA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21F2N3O2S/c1-21-11-17(20-12-21)25(23,24)22-9-3-4-13(10-22)7-8-14-15(18)5-2-6-16(14)19/h2,5-6,11-13H,3-4,7-10H2,1H3/t13-/m1/s1.
What are the key properties of (3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
(3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine has a molecular weight of 369.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 95708373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).