N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide

C22H22F5NO7S — CID 177399835

IUPACN-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide
SMILESCC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(C(F)(F)c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIInChI=1S/C22H22F5NO7S/c1-20(2)33-11-19(35-20)18(28(30)13-29)12-36(31,32)17-9-5-15(6-10-17)21(23,24)14-3-7-16(8-4-14)34-22(25,26)27/h3-10,13,18-19,30H,11-12H2,1-2H3/t18-,19-/m1/s1
InChIKeyYCPWFWWLYHLUPK-RTBURBONSA-N
MW539.48 g/mol
LogP3.87
Rot. Bonds9

About N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide

N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide (PubChem CID 177399835) has the molecular formula C22H22F5NO7S and a molecular weight of 539.48 g/mol. Its IUPAC name is N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide
PubChem CID177399835
Molecular FormulaC22H22F5NO7S
Molecular Weight539.48 g/mol
Exact Mass539.10
IUPAC NameN-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide
SMILESCC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(C(F)(F)c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIInChI=1S/C22H22F5NO7S/c1-20(2)33-11-19(35-20)18(28(30)13-29)12-36(31,32)17-9-5-15(6-10-17)21(23,24)14-3-7-16(8-4-14)34-22(25,26)27/h3-10,13,18-19,30H,11-12H2,1-2H3/t18-,19-/m1/s1
InChIKeyYCPWFWWLYHLUPK-RTBURBONSA-N
XLogP3.87
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide
CID 10227247
N-[(1S)-2-[dihydroxy-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-λ4-sulfanyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide
CID 58725689
N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]formamide
CID 142859135
(1S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethanol
CID 70141531
N-hydroxy-N-[1-thiophen-2-yl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]formamide
CID 10278697
N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine
CID 11133842
[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methyl-3-oxopropyl] hydrogen sulfate
CID 89090352
N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine
CID 11103365
[1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid
CID 70252945
[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid
CID 70091352
N-[[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-nitrobenzenesulfonamide
CID 101237233
(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid
CID 123663147

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide?
The IUPAC name of N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide (CID 177399835) is N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide?
The canonical SMILES for N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide is CC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(C(F)(F)c3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1.
What is the InChIKey of N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide?
The InChIKey is YCPWFWWLYHLUPK-RTBURBONSA-N. The full InChI is InChI=1S/C22H22F5NO7S/c1-20(2)33-11-19(35-20)18(28(30)13-29)12-36(31,32)17-9-5-15(6-10-17)21(23,24)14-3-7-16(8-4-14)34-22(25,26)27/h3-10,13,18-19,30H,11-12H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide?
N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide has a molecular weight of 539.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenyl]sulfonyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-N-hydroxyformamide is sourced from PubChem (CID 177399835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).