N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide

C21H25FN4O4S — CID 46630456

IUPACN-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C(=O)NC(=O)NCc1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H25FN4O4S/c1-16(20(27)24-21(28)23-15-17-6-3-2-4-7-17)25-10-12-26(13-11-25)31(29,30)19-9-5-8-18(22)14-19/h2-9,14,16H,10-13,15H2,1H3,(H2,23,24,27,28)
InChIKeyPUKXVTBZMUJDMY-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.55
Rot. Bonds6

About N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide

N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 46630456) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID46630456
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC NameN-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C(=O)NC(=O)NCc1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H25FN4O4S/c1-16(20(27)24-21(28)23-15-17-6-3-2-4-7-17)25-10-12-26(13-11-25)31(29,30)19-9-5-8-18(22)14-19/h2-9,14,16H,10-13,15H2,1H3,(H2,23,24,27,28)
InChIKeyPUKXVTBZMUJDMY-UHFFFAOYSA-N
XLogP1.55
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8517053
(2S)-N-(benzylcarbamoyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 9250096
N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 55502775
(2S)-N-benzyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2471637
(2R)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250304
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8966358
N-[(4-methoxyphenyl)methyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 166434953
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9493597
(2R)-N-(benzylcarbamoyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 9460175
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 8899881
(2R)-N-(3-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493165
methyl 1-[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 40740388

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide (CID 46630456) is N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide is CC(C(=O)NC(=O)NCc1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is PUKXVTBZMUJDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-16(20(27)24-21(28)23-15-17-6-3-2-4-7-17)25-10-12-26(13-11-25)31(29,30)19-9-5-8-18(22)14-19/h2-9,14,16H,10-13,15H2,1H3,(H2,23,24,27,28).
What are the key properties of N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide?
N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 448.52 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 46630456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).