N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride

C51H43ClF2N4O6S2 — CID 167609861

IUPACN-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(S(=O)(=O)Cl)cn1)c1ccc(F)cc1.O=C(N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(SCc2ccccc2)cn1)c1ccc(F)cc1
InChIInChI=1S/C29H25FN2O2S.C22H18ClFN2O4S/c30-24-13-11-23(12-14-24)29(34)32-27(17-21-7-3-1-4-8-21)28(33)18-25-15-16-26(19-31-25)35-20-22-9-5-2-6-10-22;23-31(29,30)19-11-10-18(25-14-19)13-21(27)20(12-15-4-2-1-3-5-15)26-22(28)16-6-8-17(24)9-7-16/h1-16,19,27H,17-18,20H2,(H,32,34);1-11,14,20H,12-13H2,(H,26,28)/t27-;20-/m00/s1
InChIKeyKWTXRCVQXVYEME-VQFTURSTSA-N
MW945.51 g/mol
LogP8.97
Rot. Bonds18

About N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride

N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride (PubChem CID 167609861) has the molecular formula C51H43ClF2N4O6S2 and a molecular weight of 945.51 g/mol. Its IUPAC name is N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride.

Molecular Properties

Compound NameN-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride
PubChem CID167609861
Molecular FormulaC51H43ClF2N4O6S2
Molecular Weight945.51 g/mol
Exact Mass944.23
IUPAC NameN-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(S(=O)(=O)Cl)cn1)c1ccc(F)cc1.O=C(N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(SCc2ccccc2)cn1)c1ccc(F)cc1
InChIInChI=1S/C29H25FN2O2S.C22H18ClFN2O4S/c30-24-13-11-23(12-14-24)29(34)32-27(17-21-7-3-1-4-8-21)28(33)18-25-15-16-26(19-31-25)35-20-22-9-5-2-6-10-22;23-31(29,30)19-11-10-18(25-14-19)13-21(27)20(12-15-4-2-1-3-5-15)26-22(28)16-6-8-17(24)9-7-16/h1-16,19,27H,17-18,20H2,(H,32,34);1-11,14,20H,12-13H2,(H,26,28)/t27-;20-/m00/s1
InChIKeyKWTXRCVQXVYEME-VQFTURSTSA-N
XLogP8.97
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.51
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride with MolForge

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Related Compounds

4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
CID 167613833
N-[(2S)-4-(4-benzylsulfanyl-2-methoxyphenyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-3-methoxybenzenesulfonyl chloride;methane
CID 167669667
2-cyano-4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
CID 167625273
4-fluoro-N-[(2S)-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167600947
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
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
4-fluoro-N-[(2S)-4-[6-[(3-methyloxetan-3-yl)sulfamoyl]-3-pyridinyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167569538
N-[(2S)-4-[4-(3,3-dimethylbutanoyl)phenyl]-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 167566049
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
cyclopropanamine;N-[(2S)-1-[4-(cyclopropylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167590572
4-fluoro-N-[1-oxo-3-phenyl-1-(2-pyridin-2-ylethylamino)propan-2-yl]benzamide
CID 42695951
(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292248

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride?
The IUPAC name of N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride (CID 167609861) is N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride.
What is the SMILES notation for N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride?
The canonical SMILES for N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride is O=C(N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(S(=O)(=O)Cl)cn1)c1ccc(F)cc1.O=C(N[C@@H](Cc1ccccc1)C(=O)Cc1ccc(SCc2ccccc2)cn1)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride?
The InChIKey is KWTXRCVQXVYEME-VQFTURSTSA-N. The full InChI is InChI=1S/C29H25FN2O2S.C22H18ClFN2O4S/c30-24-13-11-23(12-14-24)29(34)32-27(17-21-7-3-1-4-8-21)28(33)18-25-15-16-26(19-31-25)35-20-22-9-5-2-6-10-22;23-31(29,30)19-11-10-18(25-14-19)13-21(27)20(12-15-4-2-1-3-5-15)26-22(28)16-6-8-17(24)9-7-16/h1-16,19,27H,17-18,20H2,(H,32,34);1-11,14,20H,12-13H2,(H,26,28)/t27-;20-/m00/s1.
What are the key properties of N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride?
N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride has a molecular weight of 945.51 g/mol, XLogP of 8.97, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(5-benzylsulfanyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-4-fluorobenzamide;6-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]pyridine-3-sulfonyl chloride is sourced from PubChem (CID 167609861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).