1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea

C24H20ClF2N3O4S — CID 139454919

IUPAC1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)c(F)c1F
InChIInChI=1S/C24H20ClF2N3O4S/c1-35(33,34)20-5-3-2-4-16(20)17-10-11-19(22(27)21(17)26)30-13-12-18(23(30)31)29-24(32)28-15-8-6-14(25)7-9-15/h2-11,18H,12-13H2,1H3,(H2,28,29,32)/t18-/m1/s1
InChIKeyAARSGKWEBJBHFR-GOSISDBHSA-N
MW519.96 g/mol
LogP4.62
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea

1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454919) has the molecular formula C24H20ClF2N3O4S and a molecular weight of 519.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454919
Molecular FormulaC24H20ClF2N3O4S
Molecular Weight519.96 g/mol
Exact Mass519.08
IUPAC Name1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)c(F)c1F
InChIInChI=1S/C24H20ClF2N3O4S/c1-35(33,34)20-5-3-2-4-16(20)17-10-11-19(22(27)21(17)26)30-13-12-18(23(30)31)29-24(32)28-15-8-6-14(25)7-9-15/h2-11,18H,12-13H2,1H3,(H2,28,29,32)/t18-/m1/s1
InChIKeyAARSGKWEBJBHFR-GOSISDBHSA-N
XLogP4.62
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454919) is 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea is CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)c(F)c1F.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is AARSGKWEBJBHFR-GOSISDBHSA-N. The full InChI is InChI=1S/C24H20ClF2N3O4S/c1-35(33,34)20-5-3-2-4-16(20)17-10-11-19(22(27)21(17)26)30-13-12-18(23(30)31)29-24(32)28-15-8-6-14(25)7-9-15/h2-11,18H,12-13H2,1H3,(H2,28,29,32)/t18-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 519.96 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).