N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide

C22H26ClFN4O4S — CID 39011050

IUPACN-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H26ClFN4O4S/c1-15(26-33(31,32)20-7-5-19(6-8-20)25-16(2)29)22(30)28-11-9-27(10-12-28)14-17-3-4-18(24)13-21(17)23/h3-8,13,15,26H,9-12,14H2,1-2H3,(H,25,29)/t15-/m0/s1
InChIKeyQUXMWKPTIWFEBW-HNNXBMFYSA-N
MW496.99 g/mol
LogP2.45
Rot. Bonds7

About N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide

N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide (PubChem CID 39011050) has the molecular formula C22H26ClFN4O4S and a molecular weight of 496.99 g/mol. Its IUPAC name is N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide
PubChem CID39011050
Molecular FormulaC22H26ClFN4O4S
Molecular Weight496.99 g/mol
Exact Mass496.13
IUPAC NameN-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H26ClFN4O4S/c1-15(26-33(31,32)20-7-5-19(6-8-20)25-16(2)29)22(30)28-11-9-27(10-12-28)14-17-3-4-18(24)13-21(17)23/h3-8,13,15,26H,9-12,14H2,1-2H3,(H,25,29)/t15-/m0/s1
InChIKeyQUXMWKPTIWFEBW-HNNXBMFYSA-N
XLogP2.45
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350
N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide
CID 46444643
2-[4-[(2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55936116
4-chloro-N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95234190
N-[4-[[(2S)-1-(4-cyclopentylpiperazin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide
CID 55939164
4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 34820558
N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 39008817
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 22194491
4-fluoro-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 93417335
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 27646908
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19536602
N-[4-[[(2S)-1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide
CID 55955686

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide (CID 39011050) is N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1.
What is the InChIKey of N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide?
The InChIKey is QUXMWKPTIWFEBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26ClFN4O4S/c1-15(26-33(31,32)20-7-5-19(6-8-20)25-16(2)29)22(30)28-11-9-27(10-12-28)14-17-3-4-18(24)13-21(17)23/h3-8,13,15,26H,9-12,14H2,1-2H3,(H,25,29)/t15-/m0/s1.
What are the key properties of N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide?
N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 496.99 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 39011050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).