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

C16H23N3O4S — CID 155120921

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)C1CC(=O)N1
InChIInChI=1S/C16H23N3O4S/c1-9(2)11-6-5-7-12(10(3)4)15(11)18-16(21)19-24(22,23)14-8-13(20)17-14/h5-7,9-10,14H,8H2,1-4H3,(H,17,20)(H2,18,19,21)
InChIKeyPBHGAAITCMAZRD-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.23
Rot. Bonds5

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

1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea (PubChem CID 155120921) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea
PubChem CID155120921
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)C1CC(=O)N1
InChIInChI=1S/C16H23N3O4S/c1-9(2)11-6-5-7-12(10(3)4)15(11)18-16(21)19-24(22,23)14-8-13(20)17-14/h5-7,9-10,14H,8H2,1-4H3,(H,17,20)(H2,18,19,21)
InChIKeyPBHGAAITCMAZRD-UHFFFAOYSA-N
XLogP2.23
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea (CID 155120921) is 1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)C1CC(=O)N1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea?
The InChIKey is PBHGAAITCMAZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-9(2)11-6-5-7-12(10(3)4)15(11)18-16(21)19-24(22,23)14-8-13(20)17-14/h5-7,9-10,14H,8H2,1-4H3,(H,17,20)(H2,18,19,21).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea?
1-[2,6-di(propan-2-yl)phenyl]-3-(4-oxoazetidin-2-yl)sulfonylurea has a molecular weight of 353.44 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 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-(4-oxoazetidin-2-yl)sulfonylurea is sourced from PubChem (CID 155120921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).