1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one

C19H19ClFNO3S — CID 90586669

IUPAC1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)c(Cl)c1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H19ClFNO3S/c20-17-12-14(6-8-18(17)21)7-9-19(23)22-11-10-16(13-22)26(24,25)15-4-2-1-3-5-15/h1-6,8,12,16H,7,9-11,13H2
InChIKeyKJGQPOVHKIOZPL-UHFFFAOYSA-N
MW395.88 g/mol
LogP3.49
Rot. Bonds5

About 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one

1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one (PubChem CID 90586669) has the molecular formula C19H19ClFNO3S and a molecular weight of 395.88 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
PubChem CID90586669
Molecular FormulaC19H19ClFNO3S
Molecular Weight395.88 g/mol
Exact Mass395.08
IUPAC Name1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)c(Cl)c1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H19ClFNO3S/c20-17-12-14(6-8-18(17)21)7-9-19(23)22-11-10-16(13-22)26(24,25)15-4-2-1-3-5-15/h1-6,8,12,16H,7,9-11,13H2
InChIKeyKJGQPOVHKIOZPL-UHFFFAOYSA-N
XLogP3.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one
CID 90586674
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 71806014
3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589669
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide
CID 90589237
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
CID 97417180
3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589673
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
CID 90587716
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
CID 71805586
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 90587776
3-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylpropan-1-one
CID 139029147

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one (CID 90586669) is 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one is O=C(CCc1ccc(F)c(Cl)c1)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one?
The InChIKey is KJGQPOVHKIOZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3S/c20-17-12-14(6-8-18(17)21)7-9-19(23)22-11-10-16(13-22)26(24,25)15-4-2-1-3-5-15/h1-6,8,12,16H,7,9-11,13H2.
What are the key properties of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one?
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one has a molecular weight of 395.88 g/mol, XLogP of 3.49, 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-(3-chloro-4-fluorophenyl)propan-1-one is sourced from PubChem (CID 90586669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).