3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C19H19BrFNO3S — CID 153013264

IUPAC3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1cccc(Br)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19BrFNO3S/c20-15-4-1-3-14(13-15)6-11-19(23)18-5-2-12-22(18)26(24,25)17-9-7-16(21)8-10-17/h1,3-4,7-10,13,18H,2,5-6,11-12H2/t18-/m0/s1
InChIKeyVALVYJVVDCPJFE-SFHVURJKSA-N
MW440.33 g/mol
LogP3.94
Rot. Bonds6

About 3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 153013264) has the molecular formula C19H19BrFNO3S and a molecular weight of 440.33 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
PubChem CID153013264
Molecular FormulaC19H19BrFNO3S
Molecular Weight440.33 g/mol
Exact Mass439.03
IUPAC Name3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1cccc(Br)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H19BrFNO3S/c20-15-4-1-3-14(13-15)6-11-19(23)18-5-2-12-22(18)26(24,25)17-9-7-16(21)8-10-17/h1,3-4,7-10,13,18H,2,5-6,11-12H2/t18-/m0/s1
InChIKeyVALVYJVVDCPJFE-SFHVURJKSA-N
XLogP3.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one
CID 147550962
3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 147343515
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one
CID 159397599
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one
CID 161111062
3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 159595461
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one
CID 152851287
3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 160713138
1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 24617176
1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 158440464
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
N-[(3-cyclopropylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 70941491
3-[6-(4-bromophenyl)-2-(butylamino)pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 157376904

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 153013264) is 3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is O=C(CCc1cccc(Br)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The InChIKey is VALVYJVVDCPJFE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19BrFNO3S/c20-15-4-1-3-14(13-15)6-11-19(23)18-5-2-12-22(18)26(24,25)17-9-7-16(21)8-10-17/h1,3-4,7-10,13,18H,2,5-6,11-12H2/t18-/m0/s1.
What are the key properties of 3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 440.33 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 153013264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).