1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one

C20H22FNO3S — CID 90586674

IUPAC1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one
SMILESCc1cc(CCC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)ccc1F
InChIInChI=1S/C20H22FNO3S/c1-15-13-16(7-9-19(15)21)8-10-20(23)22-12-11-18(14-22)26(24,25)17-5-3-2-4-6-17/h2-7,9,13,18H,8,10-12,14H2,1H3
InChIKeyVJHUXNKXYSBBQR-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.14
Rot. Bonds5

About 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one

1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one (PubChem CID 90586674) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one
PubChem CID90586674
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one
SMILESCc1cc(CCC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)ccc1F
InChIInChI=1S/C20H22FNO3S/c1-15-13-16(7-9-19(15)21)8-10-20(23)22-12-11-18(14-22)26(24,25)17-5-3-2-4-6-17/h2-7,9,13,18H,8,10-12,14H2,1H3
InChIKeyVJHUXNKXYSBBQR-UHFFFAOYSA-N
XLogP3.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
CID 90586669
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 71806014
3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589673
3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593024
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
CID 71805586
methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264274
3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
CID 121164901
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
CID 90587716
3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589669
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
CID 97417180

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one?
The IUPAC name of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one (CID 90586674) is 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one?
The canonical SMILES for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one is Cc1cc(CCC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)ccc1F.
What is the InChIKey of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one?
The InChIKey is VJHUXNKXYSBBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-15-13-16(7-9-19(15)21)8-10-20(23)22-12-11-18(14-22)26(24,25)17-5-3-2-4-6-17/h2-7,9,13,18H,8,10-12,14H2,1H3.
What are the key properties of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one?
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one has a molecular weight of 375.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one is sourced from PubChem (CID 90586674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).