N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

C22H26ClN3O4S — CID 55341503

IUPACN-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN3O4S/c1-16(2)20(24-21(27)17-7-4-3-5-8-17)22(28)25-11-13-26(14-12-25)31(29,30)19-10-6-9-18(23)15-19/h3-10,15-16,20H,11-14H2,1-2H3,(H,24,27)
InChIKeyVIERNEMXPFGJCH-UHFFFAOYSA-N
MW463.99 g/mol
LogP2.63
Rot. Bonds6

About N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55341503) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55341503
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC NameN-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN3O4S/c1-16(2)20(24-21(27)17-7-4-3-5-8-17)22(28)25-11-13-26(14-12-25)31(29,30)19-10-6-9-18(23)15-19/h3-10,15-16,20H,11-14H2,1-2H3,(H,24,27)
InChIKeyVIERNEMXPFGJCH-UHFFFAOYSA-N
XLogP2.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(benzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55339430
4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 4883770
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 24537442
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 33263713
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926928
(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55943815
N-[(2R)-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 38168403
N-[(2R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9496043
N-[(2R)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24739182
N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24536788
2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 42123727

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55341503) is N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is VIERNEMXPFGJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-16(2)20(24-21(27)17-7-4-3-5-8-17)22(28)25-11-13-26(14-12-25)31(29,30)19-10-6-9-18(23)15-19/h3-10,15-16,20H,11-14H2,1-2H3,(H,24,27).
What are the key properties of N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 463.99 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55341503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).