1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea

C18H23ClF3N3O4S — CID 137402999

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CN(CC(F)(F)F)C1=O
InChIInChI=1S/C18H23ClF3N3O4S/c1-9(2)12-5-11(19)6-13(10(3)4)15(12)23-17(27)24-30(28,29)14-7-25(16(14)26)8-18(20,21)22/h5-6,9-10,14H,7-8H2,1-4H3,(H2,23,24,27)
InChIKeyQGPGBSHFOISJRD-UHFFFAOYSA-N
MW469.91 g/mol
LogP3.81
Rot. Bonds6

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea (PubChem CID 137402999) has the molecular formula C18H23ClF3N3O4S and a molecular weight of 469.91 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea
PubChem CID137402999
Molecular FormulaC18H23ClF3N3O4S
Molecular Weight469.91 g/mol
Exact Mass469.10
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CN(CC(F)(F)F)C1=O
InChIInChI=1S/C18H23ClF3N3O4S/c1-9(2)12-5-11(19)6-13(10(3)4)15(12)23-17(27)24-30(28,29)14-7-25(16(14)26)8-18(20,21)22/h5-6,9-10,14H,7-8H2,1-4H3,(H2,23,24,27)
InChIKeyQGPGBSHFOISJRD-UHFFFAOYSA-N
XLogP3.81
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea (CID 137402999) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CN(CC(F)(F)F)C1=O.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea?
The InChIKey is QGPGBSHFOISJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N3O4S/c1-9(2)12-5-11(19)6-13(10(3)4)15(12)23-17(27)24-30(28,29)14-7-25(16(14)26)8-18(20,21)22/h5-6,9-10,14H,7-8H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea has a molecular weight of 469.91 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea is sourced from PubChem (CID 137402999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).