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

C21H33N3O4S — CID 157470455

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea
SMILESCCC(=O)N1CCC(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)CC1
InChIInChI=1S/C21H33N3O4S/c1-6-19(25)24-12-10-16(11-13-24)29(27,28)23-21(26)22-20-17(14(2)3)8-7-9-18(20)15(4)5/h7-9,14-16H,6,10-13H2,1-5H3,(H2,22,23,26)
InChIKeyMMRFQQXBJZEJAC-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.79
Rot. Bonds6

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

1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea (PubChem CID 157470455) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea
PubChem CID157470455
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea
SMILESCCC(=O)N1CCC(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)CC1
InChIInChI=1S/C21H33N3O4S/c1-6-19(25)24-12-10-16(11-13-24)29(27,28)23-21(26)22-20-17(14(2)3)8-7-9-18(20)15(4)5/h7-9,14-16H,6,10-13H2,1-5H3,(H2,22,23,26)
InChIKeyMMRFQQXBJZEJAC-UHFFFAOYSA-N
XLogP3.79
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]sulfonylurea
CID 155120705
1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea
CID 137403689
N-[2,6-di(propan-2-yl)phenyl]-1-propanoylpiperidine-4-carboxamide
CID 113008342
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-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea (CID 157470455) is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea is CCC(=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-propanoylpiperidin-4-yl)sulfonylurea?
The InChIKey is MMRFQQXBJZEJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-6-19(25)24-12-10-16(11-13-24)29(27,28)23-21(26)22-20-17(14(2)3)8-7-9-18(20)15(4)5/h7-9,14-16H,6,10-13H2,1-5H3,(H2,22,23,26).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea?
1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea has a molecular weight of 423.58 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea is sourced from PubChem (CID 157470455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).