(3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione

C20H21N3O4S — CID 98332200

IUPAC(3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
SMILESC[C@@H]1CC(=O)N(c2ccc(NCCSCc3ccccc3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C20H21N3O4S/c1-14-11-19(24)22(20(14)25)16-7-8-17(18(12-16)23(26)27)21-9-10-28-13-15-5-3-2-4-6-15/h2-8,12,14,21H,9-11,13H2,1H3/t14-/m1/s1
InChIKeyQNYNIUGSPLCVIJ-CQSZACIVSA-N
MW399.47 g/mol
LogP3.84
Rot. Bonds8

About (3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione

(3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 98332200) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
PubChem CID98332200
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
SMILESC[C@@H]1CC(=O)N(c2ccc(NCCSCc3ccccc3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C20H21N3O4S/c1-14-11-19(24)22(20(14)25)16-7-8-17(18(12-16)23(26)27)21-9-10-28-13-15-5-3-2-4-6-15/h2-8,12,14,21H,9-11,13H2,1H3/t14-/m1/s1
InChIKeyQNYNIUGSPLCVIJ-CQSZACIVSA-N
XLogP3.84
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione
CID 98332198
(1R,2S,6R,7R)-4-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365356
3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 5009706
(3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365128
(1R,2S,6S,7R)-4-[3-nitro-4-(2-phenylethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365217
(3aS,7aS)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697377
(3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98365254
1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 15994505
(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424634
(3R)-1-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-3-phenylpyrrolidine-2,5-dione
CID 92697616
2-[4-[2-(3-methoxyphenyl)ethylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15996967
ethane;2-methyl-2-methylsulfanylpropane;3-methyl-1-phenylpyrrolidine-2,5-dione
CID 145169692

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione (CID 98332200) is (3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione is C[C@@H]1CC(=O)N(c2ccc(NCCSCc3ccccc3)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is QNYNIUGSPLCVIJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14-11-19(24)22(20(14)25)16-7-8-17(18(12-16)23(26)27)21-9-10-28-13-15-5-3-2-4-6-15/h2-8,12,14,21H,9-11,13H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
(3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 399.47 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 98332200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).