N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide

C18H25BrN2O2S — CID 46902768

IUPACN-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide
SMILESCCCCN1C[C@H](CSC)[C@@H](CC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H25BrN2O2S/c1-3-4-9-21-11-13(12-24-2)16(18(21)23)10-17(22)20-15-7-5-14(19)6-8-15/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,20,22)/t13-,16-/m1/s1
InChIKeyXRQZFAYRQQGPFB-CZUORRHYSA-N
MW413.38 g/mol
LogP4.02
Rot. Bonds8

About N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide

N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide (PubChem CID 46902768) has the molecular formula C18H25BrN2O2S and a molecular weight of 413.38 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide
PubChem CID46902768
Molecular FormulaC18H25BrN2O2S
Molecular Weight413.38 g/mol
Exact Mass412.08
IUPAC NameN-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide
SMILESCCCCN1C[C@H](CSC)[C@@H](CC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H25BrN2O2S/c1-3-4-9-21-11-13(12-24-2)16(18(21)23)10-17(22)20-15-7-5-14(19)6-8-15/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,20,22)/t13-,16-/m1/s1
InChIKeyXRQZFAYRQQGPFB-CZUORRHYSA-N
XLogP4.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl)acetamide
CID 660504
N-(4-Bromo-phenyl)-2-(2,5-dioxo-1-phenethyl-pyrrolidin-3-ylsulfanyl)-acetamide
CID 2852332
1-(4-bromophenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 3116857
N-(4-bromophenyl)-2-[(5-cyano-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetamide
CID 661013
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495807
N-(4-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 2883437
2-[(3R,4R)-1-(4-bromophenyl)-2-oxo-4-propylpyrrolidin-3-yl]-N-methylacetamide
CID 46902954
1-(4-bromophenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 652443
N-(4-bromophenyl)-2-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetamide
CID 4589295
N-(4-bromophenyl)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanamide
CID 4728913
2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-phenylpyrrolidin-3-yl]-N-phenylacetamide
CID 46902734
2-[(3R,4R)-1-(4-bromophenyl)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
CID 46902747

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide (CID 46902768) is N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide is CCCCN1C[C@H](CSC)[C@@H](CC(=O)Nc2ccc(Br)cc2)C1=O.
What is the InChIKey of N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide?
The InChIKey is XRQZFAYRQQGPFB-CZUORRHYSA-N. The full InChI is InChI=1S/C18H25BrN2O2S/c1-3-4-9-21-11-13(12-24-2)16(18(21)23)10-17(22)20-15-7-5-14(19)6-8-15/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,20,22)/t13-,16-/m1/s1.
What are the key properties of N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide?
N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide has a molecular weight of 413.38 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 46902768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).