2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide

C20H21N3O4S — CID 51232600

IUPAC2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H21N3O4S/c1-14(28-18-10-8-17(9-11-18)23(26)27)20(25)21-13-15-4-6-16(7-5-15)22-12-2-3-19(22)24/h4-11,14H,2-3,12-13H2,1H3,(H,21,25)
InChIKeyIFDVDPFUIGTJQC-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.52
Rot. Bonds7

About 2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide

2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide (PubChem CID 51232600) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
PubChem CID51232600
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H21N3O4S/c1-14(28-18-10-8-17(9-11-18)23(26)27)20(25)21-13-15-4-6-16(7-5-15)22-12-2-3-19(22)24/h4-11,14H,2-3,12-13H2,1H3,(H,21,25)
InChIKeyIFDVDPFUIGTJQC-UHFFFAOYSA-N
XLogP3.52
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413209
2-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24622415
(E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 26709613
N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46599950
(2S)-2-amino-4-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pentanamide;hydrochloride
CID 119694543
1-(4-nitrophenyl)azepan-2-one
CID 58962770
2-methylsulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 8589226
3-methyl-4-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588443
4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551036
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24551216
4-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589075

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide (CID 51232600) is 2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide?
The InChIKey is IFDVDPFUIGTJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14(28-18-10-8-17(9-11-18)23(26)27)20(25)21-13-15-4-6-16(7-5-15)22-12-2-3-19(22)24/h4-11,14H,2-3,12-13H2,1H3,(H,21,25).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide?
2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide has a molecular weight of 399.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 51232600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).