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

C21H26ClFN4O3S — CID 92872291

IUPACN-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H26ClFN4O3S/c1-3-14(2)25-21(28)15-4-7-20(27-10-8-24-9-11-27)19(12-15)26-31(29,30)16-5-6-18(23)17(22)13-16/h4-7,12-14,24,26H,3,8-11H2,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeyWXUIBMWRUMYQJJ-CQSZACIVSA-N
MW468.98 g/mol
LogP3.22
Rot. Bonds7

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

N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide (PubChem CID 92872291) has the molecular formula C21H26ClFN4O3S and a molecular weight of 468.98 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
PubChem CID92872291
Molecular FormulaC21H26ClFN4O3S
Molecular Weight468.98 g/mol
Exact Mass468.14
IUPAC NameN-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C21H26ClFN4O3S/c1-3-14(2)25-21(28)15-4-7-20(27-10-8-24-9-11-27)19(12-15)26-31(29,30)16-5-6-18(23)17(22)13-16/h4-7,12-14,24,26H,3,8-11H2,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeyWXUIBMWRUMYQJJ-CQSZACIVSA-N
XLogP3.22
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide
CID 46333711
N-[(2S)-butan-2-yl]-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872260
N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872284
N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872300
N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333635
N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 163337370
N-butan-2-yl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333644
N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872261
N-butan-2-yl-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide
CID 5164711
N-ethyl-4-piperazin-1-yl-3-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 46333701
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059482

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide (CID 92872291) is N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide is CC[C@@H](C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The InChIKey is WXUIBMWRUMYQJJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26ClFN4O3S/c1-3-14(2)25-21(28)15-4-7-20(27-10-8-24-9-11-27)19(12-15)26-31(29,30)16-5-6-18(23)17(22)13-16/h4-7,12-14,24,26H,3,8-11H2,1-2H3,(H,25,28)/t14-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide has a molecular weight of 468.98 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 92872291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).