4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide

C20H21ClFN3O4S — CID 17427990

IUPAC4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
SMILESO=C(NCCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClFN3O4S/c21-16-6-4-15(5-7-16)20(27)23-9-8-19(26)24-10-12-25(13-11-24)30(28,29)18-3-1-2-17(22)14-18/h1-7,14H,8-13H2,(H,23,27)
InChIKeyKEFSSLOHDKLUQO-UHFFFAOYSA-N
MW453.92 g/mol
LogP2.13
Rot. Bonds6

About 4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide

4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide (PubChem CID 17427990) has the molecular formula C20H21ClFN3O4S and a molecular weight of 453.92 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
PubChem CID17427990
Molecular FormulaC20H21ClFN3O4S
Molecular Weight453.92 g/mol
Exact Mass453.09
IUPAC Name4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
SMILESO=C(NCCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClFN3O4S/c21-16-6-4-15(5-7-16)20(27)23-9-8-19(26)24-10-12-25(13-11-24)30(28,29)18-3-1-2-17(22)14-18/h1-7,14H,8-13H2,(H,23,27)
InChIKeyKEFSSLOHDKLUQO-UHFFFAOYSA-N
XLogP2.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-difluoro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24546937
2-(4-chlorophenyl)sulfanyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18164606
2-(2,4-dichlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22831097
N-(4-chlorophenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 27868228
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
1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26558603
N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 9369355
N-[4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 30485429
3-methyl-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]benzamide
CID 26870185
N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide
CID 24982546
3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429037

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide (CID 17427990) is 4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide is O=C(NCCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is KEFSSLOHDKLUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O4S/c21-16-6-4-15(5-7-16)20(27)23-9-8-19(26)24-10-12-25(13-11-24)30(28,29)18-3-1-2-17(22)14-18/h1-7,14H,8-13H2,(H,23,27).
What are the key properties of 4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide?
4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 453.92 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 17427990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).