N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide

C36H42FNO4S2 — CID 71739231

IUPACN-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccccc2)C(C(=O)c2ccccc2OS(F)(C(C)(C)C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C36H42FNO4S2/c1-26-22-24-29(25-23-26)43(40,41)38-33(28-18-12-9-13-19-28)32(27-16-10-8-11-17-27)34(39)30-20-14-15-21-31(30)42-44(37,35(2,3)4)36(5,6)7/h8-25,32-33,38H,1-7H3
InChIKeyKENJAPYTXADVHE-UHFFFAOYSA-N
MW635.87 g/mol
LogP9.26
Rot. Bonds10

About N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide

N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide (PubChem CID 71739231) has the molecular formula C36H42FNO4S2 and a molecular weight of 635.87 g/mol. Its IUPAC name is N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
PubChem CID71739231
Molecular FormulaC36H42FNO4S2
Molecular Weight635.87 g/mol
Exact Mass635.25
IUPAC NameN-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccccc2)C(C(=O)c2ccccc2OS(F)(C(C)(C)C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C36H42FNO4S2/c1-26-22-24-29(25-23-26)43(40,41)38-33(28-18-12-9-13-19-28)32(27-16-10-8-11-17-27)34(39)30-20-14-15-21-31(30)42-44(37,35(2,3)4)36(5,6)7/h8-25,32-33,38H,1-7H3
InChIKeyKENJAPYTXADVHE-UHFFFAOYSA-N
XLogP9.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.87
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(1S,2S)-1-(4-fluorophenyl)-3-oxo-2,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135064335
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
2-hydroxy-N,N-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 11013907
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
(2S,3R)-2-hydroxy-N,N-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 15364003
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11203071
S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate
CID 135064734
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide (CID 71739231) is N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(c2ccccc2)C(C(=O)c2ccccc2OS(F)(C(C)(C)C)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is KENJAPYTXADVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FNO4S2/c1-26-22-24-29(25-23-26)43(40,41)38-33(28-18-12-9-13-19-28)32(27-16-10-8-11-17-27)34(39)30-20-14-15-21-31(30)42-44(37,35(2,3)4)36(5,6)7/h8-25,32-33,38H,1-7H3.
What are the key properties of N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide?
N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 635.87 g/mol, XLogP of 9.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71739231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).