N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide

C20H21F4N3O5S2 — CID 24982546

IUPACN-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H21F4N3O5S2/c21-15-4-3-5-16(14-15)34(31,32)27-12-10-26(11-13-27)19(28)8-9-25-33(29,30)18-7-2-1-6-17(18)20(22,23)24/h1-7,14,25H,8-13H2
InChIKeyPMCAZOZJEDJBKO-UHFFFAOYSA-N
MW523.53 g/mol
LogP2.05
Rot. Bonds7

About N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 24982546) has the molecular formula C20H21F4N3O5S2 and a molecular weight of 523.53 g/mol. Its IUPAC name is N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID24982546
Molecular FormulaC20H21F4N3O5S2
Molecular Weight523.53 g/mol
Exact Mass523.09
IUPAC NameN-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H21F4N3O5S2/c21-15-4-3-5-16(14-15)34(31,32)27-12-10-26(11-13-27)19(28)8-9-25-33(29,30)18-7-2-1-6-17(18)20(22,23)24/h1-7,14,25H,8-13H2
InChIKeyPMCAZOZJEDJBKO-UHFFFAOYSA-N
XLogP2.05
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-difluoro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24546937
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51484112
N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide
CID 9204189
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 4820420
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 17427990
3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429037
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 9369660
1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26558603
2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
3-fluoro-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
CID 100653397
2-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119403723

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide (CID 24982546) is N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PMCAZOZJEDJBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O5S2/c21-15-4-3-5-16(14-15)34(31,32)27-12-10-26(11-13-27)19(28)8-9-25-33(29,30)18-7-2-1-6-17(18)20(22,23)24/h1-7,14,25H,8-13H2.
What are the key properties of N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 523.53 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24982546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).