1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide

C17H20FN3O3S — CID 95973551

IUPAC1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)C[C@@H]1CCCN1C(=O)c1ccc(-n2cccc2)c(F)c1
InChIInChI=1S/C17H20FN3O3S/c1-19-25(23,24)12-14-5-4-10-21(14)17(22)13-6-7-16(15(18)11-13)20-8-2-3-9-20/h2-3,6-9,11,14,19H,4-5,10,12H2,1H3/t14-/m0/s1
InChIKeyVWOBQRPMBHRDBA-AWEZNQCLSA-N
MW365.43 g/mol
LogP1.77
Rot. Bonds5

About 1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide

1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 95973551) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
PubChem CID95973551
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)C[C@@H]1CCCN1C(=O)c1ccc(-n2cccc2)c(F)c1
InChIInChI=1S/C17H20FN3O3S/c1-19-25(23,24)12-14-5-4-10-21(14)17(22)13-6-7-16(15(18)11-13)20-8-2-3-9-20/h2-3,6-9,11,14,19H,4-5,10,12H2,1H3/t14-/m0/s1
InChIKeyVWOBQRPMBHRDBA-AWEZNQCLSA-N
XLogP1.77
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1H-indole-6-carbonyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
CID 71862043
(3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99609775
(3-fluoro-4-pyrrol-1-ylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561545
(3-fluoro-4-pyrazol-1-ylphenyl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95322683
(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484830
(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
[3,5-difluoro-4-(methylamino)phenyl]-(2-ethylpiperidin-1-yl)methanone
CID 63187071
N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide
CID 96529077
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370456
methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate
CID 87870003
4-(2-ethylpiperidine-1-carbonyl)-N-methylbenzenesulfonamide
CID 51218665
(2-ethylpiperidin-1-yl)-(4-fluoro-3-piperidin-1-ylsulfonylphenyl)methanone
CID 51147915

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide (CID 95973551) is 1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide is CNS(=O)(=O)C[C@@H]1CCCN1C(=O)c1ccc(-n2cccc2)c(F)c1.
What is the InChIKey of 1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is VWOBQRPMBHRDBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-19-25(23,24)12-14-5-4-10-21(14)17(22)13-6-7-16(15(18)11-13)20-8-2-3-9-20/h2-3,6-9,11,14,19H,4-5,10,12H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide?
1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 365.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 95973551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).