(3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione

C21H24N2O3S — CID 99129583

IUPAC(3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCCOc1ccc(N2C(=O)C[C@@H](Sc3cccc(N)c3)C2=O)cc1
InChIInChI=1S/C21H24N2O3S/c1-2-3-4-12-26-17-10-8-16(9-11-17)23-20(24)14-19(21(23)25)27-18-7-5-6-15(22)13-18/h5-11,13,19H,2-4,12,14,22H2,1H3/t19-/m1/s1
InChIKeyPPFDPLFZDWAXJN-LJQANCHMSA-N
MW384.50 g/mol
LogP4.26
Rot. Bonds8

About (3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione

(3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 99129583) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
PubChem CID99129583
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCCOc1ccc(N2C(=O)C[C@@H](Sc3cccc(N)c3)C2=O)cc1
InChIInChI=1S/C21H24N2O3S/c1-2-3-4-12-26-17-10-8-16(9-11-17)23-20(24)14-19(21(23)25)27-18-7-5-6-15(22)13-18/h5-11,13,19H,2-4,12,14,22H2,1H3/t19-/m1/s1
InChIKeyPPFDPLFZDWAXJN-LJQANCHMSA-N
XLogP4.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98470653
(3R)-3-(3-aminophenyl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 98470656
4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile
CID 19057450
3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 18894148
1-[3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057766
1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 99129739
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129376
N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 23100505
[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18894029
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18894003
3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
CID 18894096
(3R)-3-(3-aminophenyl)sulfanyl-1-(2,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 99129758

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione (CID 99129583) is (3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione is CCCCCOc1ccc(N2C(=O)C[C@@H](Sc3cccc(N)c3)C2=O)cc1.
What is the InChIKey of (3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is PPFDPLFZDWAXJN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-2-3-4-12-26-17-10-8-16(9-11-17)23-20(24)14-19(21(23)25)27-18-7-5-6-15(22)13-18/h5-11,13,19H,2-4,12,14,22H2,1H3/t19-/m1/s1.
What are the key properties of (3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione?
(3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 384.50 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 99129583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).