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

C21H33N3O5S — CID 155120705

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea
SMILESCOCC(=O)N1CCC(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)CC1
InChIInChI=1S/C21H33N3O5S/c1-14(2)17-7-6-8-18(15(3)4)20(17)22-21(26)23-30(27,28)16-9-11-24(12-10-16)19(25)13-29-5/h6-8,14-16H,9-13H2,1-5H3,(H2,22,23,26)
InChIKeyPULJOMUQSSYNLI-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.02
Rot. Bonds7

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

1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea (PubChem CID 155120705) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea
PubChem CID155120705
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea
SMILESCOCC(=O)N1CCC(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)CC1
InChIInChI=1S/C21H33N3O5S/c1-14(2)17-7-6-8-18(15(3)4)20(17)22-21(26)23-30(27,28)16-9-11-24(12-10-16)19(25)13-29-5/h6-8,14-16H,9-13H2,1-5H3,(H2,22,23,26)
InChIKeyPULJOMUQSSYNLI-UHFFFAOYSA-N
XLogP3.02
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.02
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-methylsulfonylpiperidin-4-yl)sulfonylurea
CID 137403689
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-(6-oxopiperidin-2-yl)sulfonylurea
CID 137402945
N-[2,6-di(propan-2-yl)phenyl]-1-propanoylpiperidine-4-carboxamide
CID 113008342
1-[2,6-di(propan-2-yl)phenyl]-3-(2-oxopiperidin-3-yl)sulfonylurea
CID 155120677
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N-[2,6-di(propan-2-yl)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105012
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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea (CID 155120705) is 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea is COCC(=O)N1CCC(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)CC1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea?
The InChIKey is PULJOMUQSSYNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-14(2)17-7-6-8-18(15(3)4)20(17)22-21(26)23-30(27,28)16-9-11-24(12-10-16)19(25)13-29-5/h6-8,14-16H,9-13H2,1-5H3,(H2,22,23,26).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea?
1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea has a molecular weight of 439.58 g/mol, XLogP of 3.02, 7 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-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea is sourced from PubChem (CID 155120705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).