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

C19H30FN3O3S — CID 137404121

IUPAC1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCN(C)CC1
InChIInChI=1S/C19H30FN3O3S/c1-12(2)16-10-14(20)11-17(13(3)4)18(16)21-19(24)22-27(25,26)15-6-8-23(5)9-7-15/h10-13,15H,6-9H2,1-5H3,(H2,21,22,24)
InChIKeyULPOBRWMRUZBAE-UHFFFAOYSA-N
MW399.53 g/mol
LogP3.62
Rot. Bonds5

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

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea (PubChem CID 137404121) has the molecular formula C19H30FN3O3S and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
PubChem CID137404121
Molecular FormulaC19H30FN3O3S
Molecular Weight399.53 g/mol
Exact Mass399.20
IUPAC Name1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCN(C)CC1
InChIInChI=1S/C19H30FN3O3S/c1-12(2)16-10-14(20)11-17(13(3)4)18(16)21-19(24)22-27(25,26)15-6-8-23(5)9-7-15/h10-13,15H,6-9H2,1-5H3,(H2,21,22,24)
InChIKeyULPOBRWMRUZBAE-UHFFFAOYSA-N
XLogP3.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea
CID 137403784
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea
CID 155121072
1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea
CID 137403689
1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
CID 137403692
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-propanoylpiperidin-4-yl)sulfonylurea
CID 157470455
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-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea
CID 137380156
1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea
CID 155120705
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea
CID 157149094
1-(1-acetyl-2-oxopiperidin-4-yl)sulfonyl-3-[2-[2-[5-fluoro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]propyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 137403093
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea
CID 137404281

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea?
The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea (CID 137404121) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea.
What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea?
The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCN(C)CC1.
What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea?
The InChIKey is ULPOBRWMRUZBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O3S/c1-12(2)16-10-14(20)11-17(13(3)4)18(16)21-19(24)22-27(25,26)15-6-8-23(5)9-7-15/h10-13,15H,6-9H2,1-5H3,(H2,21,22,24).
What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea?
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea has a molecular weight of 399.53 g/mol, XLogP of 3.62, 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-methylpiperidin-4-yl)sulfonylurea is sourced from PubChem (CID 137404121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).