N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide

C21H21F4N3O4S — CID 26418691

IUPACN-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
SMILESO=C(NCCCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc(F)cc1F
InChIInChI=1S/C21H21F4N3O4S/c22-14-3-5-16(18(25)12-14)21(30)26-7-1-2-20(29)27-8-10-28(11-9-27)33(31,32)19-13-15(23)4-6-17(19)24/h3-6,12-13H,1-2,7-11H2,(H,26,30)
InChIKeyLXJCBBMOFCHJST-UHFFFAOYSA-N
MW487.48 g/mol
LogP2.29
Rot. Bonds7

About N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide

N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 26418691) has the molecular formula C21H21F4N3O4S and a molecular weight of 487.48 g/mol. Its IUPAC name is N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID26418691
Molecular FormulaC21H21F4N3O4S
Molecular Weight487.48 g/mol
Exact Mass487.12
IUPAC NameN-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
SMILESO=C(NCCCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc(F)cc1F
InChIInChI=1S/C21H21F4N3O4S/c22-14-3-5-16(18(25)12-14)21(30)26-7-1-2-20(29)27-8-10-28(11-9-27)33(31,32)19-13-15(23)4-6-17(19)24/h3-6,12-13H,1-2,7-11H2,(H,26,30)
InChIKeyLXJCBBMOFCHJST-UHFFFAOYSA-N
XLogP2.29
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
CID 55376848
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119416755
N-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]-2,4-difluorobenzamide
CID 134020823
N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119423550
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9371091
2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
CID 55550622
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119485573
benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate
CID 55874885
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119411680
2,4-difluoro-N-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]benzamide
CID 51192571
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 9371028
N-butyl-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 26630104

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide (CID 26418691) is N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide is O=C(NCCCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc(F)cc1F.
What is the InChIKey of N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is LXJCBBMOFCHJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O4S/c22-14-3-5-16(18(25)12-14)21(30)26-7-1-2-20(29)27-8-10-28(11-9-27)33(31,32)19-13-15(23)4-6-17(19)24/h3-6,12-13H,1-2,7-11H2,(H,26,30).
What are the key properties of N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 487.48 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 26418691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).