N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide

C21H27FN4O3S — CID 92872284

IUPACN-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C21H27FN4O3S/c1-3-15(2)24-21(27)16-8-9-19(26-12-10-23-11-13-26)18(14-16)25-30(28,29)20-7-5-4-6-17(20)22/h4-9,14-15,23,25H,3,10-13H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyZOENZJFFMCJHIX-HNNXBMFYSA-N
MW434.54 g/mol
LogP2.56
Rot. Bonds7

About N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide

N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide (PubChem CID 92872284) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
PubChem CID92872284
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC NameN-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C21H27FN4O3S/c1-3-15(2)24-21(27)16-8-9-19(26-12-10-23-11-13-26)18(14-16)25-30(28,29)20-7-5-4-6-17(20)22/h4-9,14-15,23,25H,3,10-13H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyZOENZJFFMCJHIX-HNNXBMFYSA-N
XLogP2.56
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333644
3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide
CID 46333677
N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872261
N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872291
N-[(2S)-butan-2-yl]-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872260
3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059374
N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872300
N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059332
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059259
N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333635
N-butan-2-yl-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide
CID 5164711
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333735

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide (CID 92872284) is N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide is CC[C@H](C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccccc2F)c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The InChIKey is ZOENZJFFMCJHIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-3-15(2)24-21(27)16-8-9-19(26-12-10-23-11-13-26)18(14-16)25-30(28,29)20-7-5-4-6-17(20)22/h4-9,14-15,23,25H,3,10-13H2,1-2H3,(H,24,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide has a molecular weight of 434.54 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 92872284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).