4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride

C22H18ClFN2O4S — CID 167571775

IUPAC4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride
SMILESO=C(C[C@@H](Cc1cccnc1)C(=O)Nc1ccc(S(=O)(=O)Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H18ClFN2O4S/c23-31(29,30)20-9-7-19(8-10-20)26-22(28)17(12-15-2-1-11-25-14-15)13-21(27)16-3-5-18(24)6-4-16/h1-11,14,17H,12-13H2,(H,26,28)/t17-/m1/s1
InChIKeyPJKRMKCZGFIDPS-QGZVFWFLSA-N
MW460.91 g/mol
LogP4.22
Rot. Bonds8

About 4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride

4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride (PubChem CID 167571775) has the molecular formula C22H18ClFN2O4S and a molecular weight of 460.91 g/mol. Its IUPAC name is 4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride
PubChem CID167571775
Molecular FormulaC22H18ClFN2O4S
Molecular Weight460.91 g/mol
Exact Mass460.07
IUPAC Name4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride
SMILESO=C(C[C@@H](Cc1cccnc1)C(=O)Nc1ccc(S(=O)(=O)Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H18ClFN2O4S/c23-31(29,30)20-9-7-19(8-10-20)26-22(28)17(12-15-2-1-11-25-14-15)13-21(27)16-3-5-18(24)6-4-16/h1-11,14,17H,12-13H2,(H,26,28)/t17-/m1/s1
InChIKeyPJKRMKCZGFIDPS-QGZVFWFLSA-N
XLogP4.22
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-benzyl-N-[4-(cyclobutylmethylsulfonyl)phenyl]-4-oxo-4-pyridin-3-ylbutanamide;molecular hydrogen
CID 167631512
4-N-(4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047677
1-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82101488
(2R)-2-benzyl-N-[4-(cyclopentylmethylsulfonyl)phenyl]-4-(5-fluoro-2-pyridinyl)-4-oxobutanamide;molecular hydrogen
CID 167661695
N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide
CID 146544916
N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide
CID 156652761
(2S)-N-(4-benzylsulfanylphenyl)-2-(pyridin-3-ylmethyl)butanamide
CID 167600345
1-(4-fluorophenyl)-4-pyridin-3-ylbutan-1-one
CID 57095920
4-fluoro-N-[4-[(1R)-1-(pyridin-3-ylmethylamino)ethyl]phenyl]benzamide
CID 94535067
N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167613195
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
1-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 90011717

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride?
The IUPAC name of 4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride (CID 167571775) is 4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride.
What is the SMILES notation for 4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride?
The canonical SMILES for 4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride is O=C(C[C@@H](Cc1cccnc1)C(=O)Nc1ccc(S(=O)(=O)Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride?
The InChIKey is PJKRMKCZGFIDPS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18ClFN2O4S/c23-31(29,30)20-9-7-19(8-10-20)26-22(28)17(12-15-2-1-11-25-14-15)13-21(27)16-3-5-18(24)6-4-16/h1-11,14,17H,12-13H2,(H,26,28)/t17-/m1/s1.
What are the key properties of 4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride?
4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride has a molecular weight of 460.91 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride is sourced from PubChem (CID 167571775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).