[(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone

C17H23FN2O3S — CID 110875995

IUPAC[(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCc1cccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)c1
InChIInChI=1S/C17H23FN2O3S/c1-13-6-5-7-15(10-13)24(22,23)20-12-14(18)11-16(20)17(21)19-8-3-2-4-9-19/h5-7,10,14,16H,2-4,8-9,11-12H2,1H3/t14-,16-/m0/s1
InChIKeyBIMSDFXXBGKCKN-HOCLYGCPSA-N
MW354.45 g/mol
LogP2.11
Rot. Bonds3

About [(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone

[(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 110875995) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID110875995
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name[(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCc1cccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)c1
InChIInChI=1S/C17H23FN2O3S/c1-13-6-5-7-15(10-13)24(22,23)20-12-14(18)11-16(20)17(21)19-8-3-2-4-9-19/h5-7,10,14,16H,2-4,8-9,11-12H2,1H3/t14-,16-/m0/s1
InChIKeyBIMSDFXXBGKCKN-HOCLYGCPSA-N
XLogP2.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[(4-Methylphenyl)sulfonyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinone
CID 2956144
1-[(4-Methylphenyl)sulfonyl]-5-(piperidin-1-ylcarbonyl)pyrrolidin-2-one
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1-{1-[(4-Methylphenyl)sulfonyl]prolyl}azepane
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1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid phenethyl-amide
CID 3154010
4-methyl-N-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide
CID 3447109
(S)-N-propyl-1-(1-tosylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 7679666
N-[(S)-4-guanidino-1-(piperidine-1-carbonyl)-butyl]-3-methyl-benzenesulfonamide
CID 16111856
N-{(S)-1-[4-(12-amino-dodecyl)-piperazine-1-carbonyl]-4-guanidino-butyl}-3-methyl-benzenesulfonamide
CID 16111862
2-[4-(4-Tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 16305491
2-[4-(4-Propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 110875995) is [(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone is Cc1cccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)c1.
What is the InChIKey of [(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is BIMSDFXXBGKCKN-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H23FN2O3S/c1-13-6-5-7-15(10-13)24(22,23)20-12-14(18)11-16(20)17(21)19-8-3-2-4-9-19/h5-7,10,14,16H,2-4,8-9,11-12H2,1H3/t14-,16-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone?
[(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 354.45 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110875995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).