(4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one

C23H20N2O4S2 — CID 86587716

IUPAC(4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](SSc2ccccc2[N+](=O)[O-])CN1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H20N2O4S2/c26-23-14-20(30-31-22-9-5-4-8-21(22)25(27)28)16-24(23)15-17-10-12-19(13-11-17)29-18-6-2-1-3-7-18/h1-13,20H,14-16H2/t20-/m1/s1
InChIKeyASNGPYCAHZYZGP-HXUWFJFHSA-N
MW452.56 g/mol
LogP5.93
Rot. Bonds8

About (4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one

(4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 86587716) has the molecular formula C23H20N2O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID86587716
Molecular FormulaC23H20N2O4S2
Molecular Weight452.56 g/mol
Exact Mass452.09
IUPAC Name(4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
SMILESO=C1C[C@@H](SSc2ccccc2[N+](=O)[O-])CN1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H20N2O4S2/c26-23-14-20(30-31-22-9-5-4-8-21(22)25(27)28)16-24(23)15-17-10-12-19(13-11-17)29-18-6-2-1-3-7-18/h1-13,20H,14-16H2/t20-/m1/s1
InChIKeyASNGPYCAHZYZGP-HXUWFJFHSA-N
XLogP5.93
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22292855
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 168505088
1-[(4-phenoxyphenyl)methyl]-4-sulfanylpiperidin-2-one
CID 22292869
S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093174
S-[(3S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093178
S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
CID 87950735
1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292890
2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid
CID 87950783
1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene
CID 91880583
1-benzyl-N-(2-methyl-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 18885882
1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22680608

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one (CID 86587716) is (4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one is O=C1C[C@@H](SSc2ccccc2[N+](=O)[O-])CN1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is ASNGPYCAHZYZGP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20N2O4S2/c26-23-14-20(30-31-22-9-5-4-8-21(22)25(27)28)16-24(23)15-17-10-12-19(13-11-17)29-18-6-2-1-3-7-18/h1-13,20H,14-16H2/t20-/m1/s1.
What are the key properties of (4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one?
(4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 452.56 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2-nitrophenyl)disulfanyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 86587716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).