N-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide

C22H24FN3O3S — CID 27802273

IUPACN-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
SMILESO=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O3S/c23-17-6-10-19(11-7-17)30-14-2-12-24-20(27)15-25-22(29)16-4-8-18(9-5-16)26-13-1-3-21(26)28/h4-11H,1-3,12-15H2,(H,24,27)(H,25,29)
InChIKeyDDUQSFGWJPGONR-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.98
Rot. Bonds9

About N-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide

N-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 27802273) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID27802273
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC NameN-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
SMILESO=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O3S/c23-17-6-10-19(11-7-17)30-14-2-12-24-20(27)15-25-22(29)16-4-8-18(9-5-16)26-13-1-3-21(26)28/h4-11H,1-3,12-15H2,(H,24,27)(H,25,29)
InChIKeyDDUQSFGWJPGONR-UHFFFAOYSA-N
XLogP2.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(4-fluorophenyl)sulfanylpropyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26071315
N-[2-[3-(4-ethylpiperazin-1-yl)propylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 55660476
N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9163432
N-[4-(4-fluorophenoxy)butyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 32644603
N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24595498
N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 46414564
2-(4-fluorophenyl)sulfanyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8747158
N-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9210686
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 35075194
N-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 75512178
N-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9039877
N-(2-benzamidoethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24659936

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide (CID 27802273) is N-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide is O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NCCCSc1ccc(F)cc1.
What is the InChIKey of N-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is DDUQSFGWJPGONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c23-17-6-10-19(11-7-17)30-14-2-12-24-20(27)15-25-22(29)16-4-8-18(9-5-16)26-13-1-3-21(26)28/h4-11H,1-3,12-15H2,(H,24,27)(H,25,29).
What are the key properties of N-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
N-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 429.52 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-fluorophenyl)sulfanylpropylamino]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 27802273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).