N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

C17H25FN2O3S — CID 72861405

IUPACN-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@H]1CN(C(=O)CCc2ccc(F)cc2)C[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C17H25FN2O3S/c1-3-4-14-11-20(12-16(14)19-24(2,22)23)17(21)10-7-13-5-8-15(18)9-6-13/h5-6,8-9,14,16,19H,3-4,7,10-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyMXUYENOMFCBBBD-HOCLYGCPSA-N
MW356.46 g/mol
LogP1.93
Rot. Bonds7

About N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 72861405) has the molecular formula C17H25FN2O3S and a molecular weight of 356.46 g/mol. Its IUPAC name is N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
PubChem CID72861405
Molecular FormulaC17H25FN2O3S
Molecular Weight356.46 g/mol
Exact Mass356.16
IUPAC NameN-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@H]1CN(C(=O)CCc2ccc(F)cc2)C[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C17H25FN2O3S/c1-3-4-14-11-20(12-16(14)19-24(2,22)23)17(21)10-7-13-5-8-15(18)9-6-13/h5-6,8-9,14,16,19H,3-4,7,10-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyMXUYENOMFCBBBD-HOCLYGCPSA-N
XLogP1.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,4R)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 133132819
N-[(3R,4S)-4-propyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 164641373
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one
CID 56863969
2-[1-[3-(4-fluorophenyl)propanoyl]azetidin-3-yl]acetic acid
CID 64604563
N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70739078
N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70710992
N-[(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70740824
4-[3-(4-fluorophenyl)propanoyl]-N-methylpiperazine-1-sulfonamide
CID 110611459
4-[3-(4-fluorophenyl)propanoyl]-N-propylpiperazine-1-carboxamide
CID 110421794
N-[(3S,4R)-1-(5-methoxy-1H-indole-2-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 72936224
3-(4-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629087

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (CID 72861405) is N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is CCC[C@H]1CN(C(=O)CCc2ccc(F)cc2)C[C@@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is MXUYENOMFCBBBD-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H25FN2O3S/c1-3-4-14-11-20(12-16(14)19-24(2,22)23)17(21)10-7-13-5-8-15(18)9-6-13/h5-6,8-9,14,16,19H,3-4,7,10-12H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 356.46 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 72861405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).