N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide

C22H31FN2O2S — CID 18411818

IUPACN-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide
SMILESO=S(=O)(NC1CCN(CCc2ccc(F)cc2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31FN2O2S/c23-20-3-1-16(2-4-20)5-7-25-8-6-21(15-25)24-28(26,27)22-12-17-9-18(13-22)11-19(10-17)14-22/h1-4,17-19,21,24H,5-15H2
InChIKeyRJJOTIYVTVNRNL-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.33
Rot. Bonds6

About N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide

N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide (PubChem CID 18411818) has the molecular formula C22H31FN2O2S and a molecular weight of 406.57 g/mol. Its IUPAC name is N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide
PubChem CID18411818
Molecular FormulaC22H31FN2O2S
Molecular Weight406.57 g/mol
Exact Mass406.21
IUPAC NameN-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide
SMILESO=S(=O)(NC1CCN(CCc2ccc(F)cc2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31FN2O2S/c23-20-3-1-16(2-4-20)5-7-25-8-6-21(15-25)24-28(26,27)22-12-17-9-18(13-22)11-19(10-17)14-22/h1-4,17-19,21,24H,5-15H2
InChIKeyRJJOTIYVTVNRNL-UHFFFAOYSA-N
XLogP3.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]-N-methyladamantane-1-carboxamide
CID 59915868
N-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide
CID 22888129
(4S)-4-[(1-ethylpiperidin-4-yl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 25292865
N-[(3S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]bicyclo[2.2.1]hepta-2,5-diene-7-carboxamide;N-[(3S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]-N-methyladamantane-1-carboxamide;N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]-N-phenyladamantane-1-carboxamide;N-methyl-N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]bicyclo[2.2.1]hepta-2,5-diene-7-carboxamide;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]adamantane-1-carboxamide
CID 161444610
1-[2-(4-fluorophenyl)ethyl]-4-[2-(4-methylpiperidin-1-yl)ethyl]piperazine
CID 84589032
1-(4-fluorophenyl)-3-[(3R)-1-(2-pyridin-4-ylethyl)pyrrolidin-3-yl]urea
CID 95336201
4-fluoro-N-[1-(2-phenoxyethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 71456782
1-(4-fluorophenyl)-2-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]ethanone
CID 10360079
N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;hydrate;hydrochloride
CID 70172047
(3S)-1-[2-(4-fluorophenyl)ethyl]-3-methylpiperazine
CID 68527749
tert-butyl 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate
CID 75458101
tert-butyl (2S)-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]amino]pentanoate
CID 97308630

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide?
The IUPAC name of N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide (CID 18411818) is N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide.
What is the SMILES notation for N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide?
The canonical SMILES for N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide is O=S(=O)(NC1CCN(CCc2ccc(F)cc2)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide?
The InChIKey is RJJOTIYVTVNRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O2S/c23-20-3-1-16(2-4-20)5-7-25-8-6-21(15-25)24-28(26,27)22-12-17-9-18(13-22)11-19(10-17)14-22/h1-4,17-19,21,24H,5-15H2.
What are the key properties of N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide?
N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide has a molecular weight of 406.57 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-sulfonamide is sourced from PubChem (CID 18411818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).