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

C20H32FN3O3S — CID 137403784

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCN(C(C)C)C1
InChIInChI=1S/C20H32FN3O3S/c1-12(2)17-9-15(21)10-18(13(3)4)19(17)22-20(25)23-28(26,27)16-7-8-24(11-16)14(5)6/h9-10,12-14,16H,7-8,11H2,1-6H3,(H2,22,23,25)
InChIKeyMSDKHHIWROIXQV-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.01
Rot. Bonds6

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

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea (PubChem CID 137403784) has the molecular formula C20H32FN3O3S and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea
PubChem CID137403784
Molecular FormulaC20H32FN3O3S
Molecular Weight413.56 g/mol
Exact Mass413.21
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCN(C(C)C)C1
InChIInChI=1S/C20H32FN3O3S/c1-12(2)17-9-15(21)10-18(13(3)4)19(17)22-20(25)23-28(26,27)16-7-8-24(11-16)14(5)6/h9-10,12-14,16H,7-8,11H2,1-6H3,(H2,22,23,25)
InChIKeyMSDKHHIWROIXQV-UHFFFAOYSA-N
XLogP4.01
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea with MolForge

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Related Compounds

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
CID 137404121
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea
CID 155121072
1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 160593418
1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea
CID 137403689
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-oxo-1-(2,2,2-trifluoroethyl)azetidin-2-yl]sulfonylurea
CID 137402427
1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
CID 137403692
1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea
CID 137380156
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea
CID 137402995
1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea
CID 157470455
sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride
CID 175013477
1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea
CID 155120705
1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
CID 166511696

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea (CID 137403784) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCN(C(C)C)C1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea?
The InChIKey is MSDKHHIWROIXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O3S/c1-12(2)17-9-15(21)10-18(13(3)4)19(17)22-20(25)23-28(26,27)16-7-8-24(11-16)14(5)6/h9-10,12-14,16H,7-8,11H2,1-6H3,(H2,22,23,25).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea has a molecular weight of 413.56 g/mol, XLogP of 4.01, 6 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-propan-2-ylpyrrolidin-3-yl)sulfonylurea is sourced from PubChem (CID 137403784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).