methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate

C25H25F2NO5S — CID 142264953

IUPACmethyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate
SMILESCONc1ccc(C(F)(F)c2ccc(S(=O)(=O)CC(CC(=O)OC)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25F2NO5S/c1-32-24(29)16-19(18-6-4-3-5-7-18)17-34(30,31)23-14-10-21(11-15-23)25(26,27)20-8-12-22(13-9-20)28-33-2/h3-15,19,28H,16-17H2,1-2H3
InChIKeyBQWSZHHPZFHROB-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.92
Rot. Bonds10

About methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate

methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate (PubChem CID 142264953) has the molecular formula C25H25F2NO5S and a molecular weight of 489.54 g/mol. Its IUPAC name is methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate
PubChem CID142264953
Molecular FormulaC25H25F2NO5S
Molecular Weight489.54 g/mol
Exact Mass489.14
IUPAC Namemethyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate
SMILESCONc1ccc(C(F)(F)c2ccc(S(=O)(=O)CC(CC(=O)OC)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25F2NO5S/c1-32-24(29)16-19(18-6-4-3-5-7-18)17-34(30,31)23-14-10-21(11-15-23)25(26,27)20-8-12-22(13-9-20)28-33-2/h3-15,19,28H,16-17H2,1-2H3
InChIKeyBQWSZHHPZFHROB-UHFFFAOYSA-N
XLogP4.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate
CID 91507178
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 71871507
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate
CID 122229851
methyl 3-phenylundecanoate
CID 608715
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 4-(methylamino)-4-oxo-3-phenylbutanoate
CID 10013769
(3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid
CID 124637863
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
methyl 3-(3,5-dichlorophenyl)-4-[4-[[3-nitro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxy]phenyl]sulfonylbutanoate
CID 142264948

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate?
The IUPAC name of methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate (CID 142264953) is methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate.
What is the SMILES notation for methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate?
The canonical SMILES for methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate is CONc1ccc(C(F)(F)c2ccc(S(=O)(=O)CC(CC(=O)OC)c3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate?
The InChIKey is BQWSZHHPZFHROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO5S/c1-32-24(29)16-19(18-6-4-3-5-7-18)17-34(30,31)23-14-10-21(11-15-23)25(26,27)20-8-12-22(13-9-20)28-33-2/h3-15,19,28H,16-17H2,1-2H3.
What are the key properties of methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate?
methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate has a molecular weight of 489.54 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[difluoro-[4-(methoxyamino)phenyl]methyl]phenyl]sulfonyl-3-phenylbutanoate is sourced from PubChem (CID 142264953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).