2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide

C20H21F3N2O5S2 — CID 90589644

IUPAC2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1c(F)cccc1F)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21F3N2O5S2/c21-14-4-6-15(7-5-14)31(27,28)16-9-12-25(13-10-16)19(26)8-11-24-32(29,30)20-17(22)2-1-3-18(20)23/h1-7,16,24H,8-13H2
InChIKeyIORKGTJOGRRAFH-UHFFFAOYSA-N
MW490.53 g/mol
LogP2.24
Rot. Bonds7

About 2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide

2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 90589644) has the molecular formula C20H21F3N2O5S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID90589644
Molecular FormulaC20H21F3N2O5S2
Molecular Weight490.53 g/mol
Exact Mass490.08
IUPAC Name2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1c(F)cccc1F)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21F3N2O5S2/c21-14-4-6-15(7-5-14)31(27,28)16-9-12-25(13-10-16)19(26)8-11-24-32(29,30)20-17(22)2-1-3-18(20)23/h1-7,16,24H,8-13H2
InChIKeyIORKGTJOGRRAFH-UHFFFAOYSA-N
XLogP2.24
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide
CID 90589237
N-[3-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
CID 90591387
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
CID 90589242
2-[1-[3-[(4-fluorophenyl)sulfonylamino]propanoyl]piperidin-4-yl]acetic acid
CID 119178388
2,6-difluoro-N-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 90586387
2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90589734
3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 121140727
2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
CID 121150862
3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589669
N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 90589626
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 90589644) is 2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide is O=C(CCNS(=O)(=O)c1c(F)cccc1F)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is IORKGTJOGRRAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S2/c21-14-4-6-15(7-5-14)31(27,28)16-9-12-25(13-10-16)19(26)8-11-24-32(29,30)20-17(22)2-1-3-18(20)23/h1-7,16,24H,8-13H2.
What are the key properties of 2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 490.53 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 90589644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).