1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea

C18H26FN3O4S — CID 137402959

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCC(=O)N1C
InChIInChI=1S/C18H26FN3O4S/c1-10(2)13-8-12(19)9-14(11(3)4)17(13)20-18(24)21-27(25,26)16-7-6-15(23)22(16)5/h8-11,16H,6-7H2,1-5H3,(H2,20,21,24)
InChIKeyCZGUXYOQHBLGJY-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.10
Rot. Bonds5

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea (PubChem CID 137402959) has the molecular formula C18H26FN3O4S and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea
PubChem CID137402959
Molecular FormulaC18H26FN3O4S
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCC(=O)N1C
InChIInChI=1S/C18H26FN3O4S/c1-10(2)13-8-12(19)9-14(11(3)4)17(13)20-18(24)21-27(25,26)16-7-6-15(23)22(16)5/h8-11,16H,6-7H2,1-5H3,(H2,20,21,24)
InChIKeyCZGUXYOQHBLGJY-UHFFFAOYSA-N
XLogP3.10
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea (CID 137402959) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCC(=O)N1C.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea?
The InChIKey is CZGUXYOQHBLGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O4S/c1-10(2)13-8-12(19)9-14(11(3)4)17(13)20-18(24)21-27(25,26)16-7-6-15(23)22(16)5/h8-11,16H,6-7H2,1-5H3,(H2,20,21,24).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea has a molecular weight of 399.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-5-oxopyrrolidin-2-yl)sulfonylurea is sourced from PubChem (CID 137402959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).