3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea

C21H24FN3O3S — CID 166220458

IUPAC3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea
SMILESCC(c1ccc(S(C)=O)cc1)N(C)C(=O)Nc1cc(N2CCCC2=O)ccc1F
InChIInChI=1S/C21H24FN3O3S/c1-14(15-6-9-17(10-7-15)29(3)28)24(2)21(27)23-19-13-16(8-11-18(19)22)25-12-4-5-20(25)26/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,27)
InChIKeyRBZDBKHWLNGETG-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.91
Rot. Bonds5

About 3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea

3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea (PubChem CID 166220458) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea.

Molecular Properties

Compound Name3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea
PubChem CID166220458
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea
SMILESCC(c1ccc(S(C)=O)cc1)N(C)C(=O)Nc1cc(N2CCCC2=O)ccc1F
InChIInChI=1S/C21H24FN3O3S/c1-14(15-6-9-17(10-7-15)29(3)28)24(2)21(27)23-19-13-16(8-11-18(19)22)25-12-4-5-20(25)26/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,27)
InChIKeyRBZDBKHWLNGETG-UHFFFAOYSA-N
XLogP3.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)benzamide
CID 46513080
1-(4-methylsulfinylphenyl)pyrrolidin-2-one
CID 69051347
N-methyl-4-(2-oxopyrrolidin-1-yl)-N-(1-phenylethyl)benzamide
CID 51188170
N-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]-4-[(S)-methylsulfinyl]benzamide
CID 94105507
4-[(S)-methylsulfinyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 25472925
N-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-2-methylsulfanylpropanamide
CID 47352609
N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471079
N-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-(dimethylamino)azetidine-1-carboxamide
CID 86789969
1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
CID 96513226
2-fluoro-N-(3-hydroxy-4-methylpentyl)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 111460652
N'-(2,5-difluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679468
N-[1-(3,4-difluorophenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 51249075

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea?
The IUPAC name of 3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea (CID 166220458) is 3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea.
What is the SMILES notation for 3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea?
The canonical SMILES for 3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea is CC(c1ccc(S(C)=O)cc1)N(C)C(=O)Nc1cc(N2CCCC2=O)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea?
The InChIKey is RBZDBKHWLNGETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-14(15-6-9-17(10-7-15)29(3)28)24(2)21(27)23-19-13-16(8-11-18(19)22)25-12-4-5-20(25)26/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,27).
What are the key properties of 3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea?
3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea has a molecular weight of 417.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea is sourced from PubChem (CID 166220458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).