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

C17H24ClN3O4S — CID 137402995

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CN(C)C1=O
InChIInChI=1S/C17H24ClN3O4S/c1-9(2)12-6-11(18)7-13(10(3)4)15(12)19-17(23)20-26(24,25)14-8-21(5)16(14)22/h6-7,9-10,14H,8H2,1-5H3,(H2,19,20,23)
InChIKeyZRIQFYAPAFIMHV-UHFFFAOYSA-N
MW401.92 g/mol
LogP2.88
Rot. Bonds5

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

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea (PubChem CID 137402995) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea
PubChem CID137402995
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CN(C)C1=O
InChIInChI=1S/C17H24ClN3O4S/c1-9(2)12-6-11(18)7-13(10(3)4)15(12)19-17(23)20-26(24,25)14-8-21(5)16(14)22/h6-7,9-10,14H,8H2,1-5H3,(H2,19,20,23)
InChIKeyZRIQFYAPAFIMHV-UHFFFAOYSA-N
XLogP2.88
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea
CID 137402994
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methylazetidin-3-yl)sulfonylurea
CID 155121072
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfonylurea
CID 137404063
1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
CID 137403692
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(cyclopropylsulfamoyl)phenyl]sulfonylurea
CID 15479964
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea
CID 137403784
1-[(1,3-dimethyl-2,4-dioxo-1,3-diazinan-5-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137402408
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 122499872
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
CID 137404121
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-fluoro-3-(1-hydroxyethyl)phenyl]sulfonylurea
CID 18461669
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
CID 138532543
1-(3-acetyl-4-fluorophenyl)sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
CID 18461600

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea (CID 137402995) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CN(C)C1=O.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea?
The InChIKey is ZRIQFYAPAFIMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4S/c1-9(2)12-6-11(18)7-13(10(3)4)15(12)19-17(23)20-26(24,25)14-8-21(5)16(14)22/h6-7,9-10,14H,8H2,1-5H3,(H2,19,20,23).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea has a molecular weight of 401.92 g/mol, XLogP of 2.88, 5 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-(1-methyl-2-oxoazetidin-3-yl)sulfonylurea is sourced from PubChem (CID 137402995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).