N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine

C20H23F3N2O7S2 — CID 11103365

IUPACN-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine
SMILESCS(=O)(=O)N1CCC[C@H]1C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)NO
InChIInChI=1S/C20H23F3N2O7S2/c1-33(27,28)25-12-2-3-19(25)18(24-26)13-34(29,30)17-10-8-15(9-11-17)31-14-4-6-16(7-5-14)32-20(21,22)23/h4-11,18-19,24,26H,2-3,12-13H2,1H3/t18?,19-/m0/s1
InChIKeyURCVGVFCWPGAMI-GGYWPGCISA-N
MW524.54 g/mol
LogP2.92
Rot. Bonds9

About N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine

N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine (PubChem CID 11103365) has the molecular formula C20H23F3N2O7S2 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine.

Molecular Properties

Compound NameN-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine
PubChem CID11103365
Molecular FormulaC20H23F3N2O7S2
Molecular Weight524.54 g/mol
Exact Mass524.09
IUPAC NameN-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine
SMILESCS(=O)(=O)N1CCC[C@H]1C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)NO
InChIInChI=1S/C20H23F3N2O7S2/c1-33(27,28)25-12-2-3-19(25)18(24-26)13-34(29,30)17-10-8-15(9-11-17)31-14-4-6-16(7-5-14)32-20(21,22)23/h4-11,18-19,24,26H,2-3,12-13H2,1H3/t18?,19-/m0/s1
InChIKeyURCVGVFCWPGAMI-GGYWPGCISA-N
XLogP2.92
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid
CID 70252945
N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine
CID 11133842
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
2-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
CID 46799982
N-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 26412918
N-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 78770478
(2R)-1-acetyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 51729148
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 119484362
N-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine;hydrochloride
CID 120714915
(1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 55555598
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine?
The IUPAC name of N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine (CID 11103365) is N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine.
What is the SMILES notation for N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine?
The canonical SMILES for N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine is CS(=O)(=O)N1CCC[C@H]1C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)NO.
What is the InChIKey of N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine?
The InChIKey is URCVGVFCWPGAMI-GGYWPGCISA-N. The full InChI is InChI=1S/C20H23F3N2O7S2/c1-33(27,28)25-12-2-3-19(25)18(24-26)13-34(29,30)17-10-8-15(9-11-17)31-14-4-6-16(7-5-14)32-20(21,22)23/h4-11,18-19,24,26H,2-3,12-13H2,1H3/t18?,19-/m0/s1.
What are the key properties of N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine?
N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine has a molecular weight of 524.54 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]hydroxylamine is sourced from PubChem (CID 11103365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).