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

C19H31N3O5S2 — CID 137403689

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H31N3O5S2/c1-13(2)16-7-6-8-17(14(3)4)18(16)20-19(23)21-29(26,27)15-9-11-22(12-10-15)28(5,24)25/h6-8,13-15H,9-12H2,1-5H3,(H2,20,21,23)
InChIKeyJIOFXXGKPUXXBQ-UHFFFAOYSA-N
MW445.61 g/mol
LogP2.81
Rot. Bonds6

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

1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea (PubChem CID 137403689) has the molecular formula C19H31N3O5S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea
PubChem CID137403689
Molecular FormulaC19H31N3O5S2
Molecular Weight445.61 g/mol
Exact Mass445.17
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H31N3O5S2/c1-13(2)16-7-6-8-17(14(3)4)18(16)20-19(23)21-29(26,27)15-9-11-22(12-10-15)28(5,24)25/h6-8,13-15H,9-12H2,1-5H3,(H2,20,21,23)
InChIKeyJIOFXXGKPUXXBQ-UHFFFAOYSA-N
XLogP2.81
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea
CID 157470455
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-methylpiperidin-4-yl)sulfonylurea
CID 137404121
1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea
CID 155120921
1-[2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea
CID 137402994
1-[2,6-di(propan-2-yl)phenyl]-3-(2-oxopiperidin-3-yl)sulfonylurea
CID 155120677
1-[2,6-di(propan-2-yl)phenyl]-3-(6-oxopiperidin-2-yl)sulfonylurea
CID 137402945
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
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-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea
CID 137403784
1-(dimethylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10711308
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea
CID 155121072

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea (CID 137403689) is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea?
The InChIKey is JIOFXXGKPUXXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S2/c1-13(2)16-7-6-8-17(14(3)4)18(16)20-19(23)21-29(26,27)15-9-11-22(12-10-15)28(5,24)25/h6-8,13-15H,9-12H2,1-5H3,(H2,20,21,23).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea?
1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea has a molecular weight of 445.61 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea is sourced from PubChem (CID 137403689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).