1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

C19H26FN3O5S — CID 137402948

IUPAC1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(=O)N1C(=O)CCC1S(=O)(=O)NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C
InChIInChI=1S/C19H26FN3O5S/c1-10(2)14-8-13(20)9-15(11(3)4)18(14)21-19(26)22-29(27,28)17-7-6-16(25)23(17)12(5)24/h8-11,17H,6-7H2,1-5H3,(H2,21,22,26)
InChIKeyBIYTUJSLXLNNQI-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.02
Rot. Bonds5

About 1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 137402948) has the molecular formula C19H26FN3O5S and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
PubChem CID137402948
Molecular FormulaC19H26FN3O5S
Molecular Weight427.50 g/mol
Exact Mass427.16
IUPAC Name1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(=O)N1C(=O)CCC1S(=O)(=O)NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C
InChIInChI=1S/C19H26FN3O5S/c1-10(2)14-8-13(20)9-15(11(3)4)18(14)21-19(26)22-29(27,28)17-7-6-16(25)23(17)12(5)24/h8-11,17H,6-7H2,1-5H3,(H2,21,22,26)
InChIKeyBIYTUJSLXLNNQI-UHFFFAOYSA-N
XLogP3.02
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (CID 137402948) is 1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is CC(=O)N1C(=O)CCC1S(=O)(=O)NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C.
What is the InChIKey of 1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is BIYTUJSLXLNNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O5S/c1-10(2)14-8-13(20)9-15(11(3)4)18(14)21-19(26)22-29(27,28)17-7-6-16(25)23(17)12(5)24/h8-11,17H,6-7H2,1-5H3,(H2,21,22,26).
What are the key properties of 1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 427.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-5-oxopyrrolidin-2-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 137402948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).