1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea

C21H33ClN4O3S — CID 137403692

About 1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea

1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 137403692) has the molecular formula C21H33ClN4O3S and a molecular weight of 457.04 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 137403692
• Molecular Formula: C21H33ClN4O3S
• Molecular Weight: 457.04 g/mol
• Exact Mass: 456.20
• IUPAC Name: 1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea
• SMILES: CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCN(C2CNC2)CC1
• InChI: InChI=1S/C21H33ClN4O3S/c1-13(2)18-9-15(22)10-19(14(3)4)20(18)24-21(27)25-30(28,29)17-5-7-26(8-6-17)16-11-23-12-16/h9-10,13-14,16-17,23H,5-8,11-12H2,1-4H3,(H2,24,25,27)
• InChIKey: QQAARKYVMRUXSL-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.04
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea (CID 137403692) is 1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCN(C2CNC2)CC1.

What is the InChIKey of 1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is QQAARKYVMRUXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O3S/c1-13(2)18-9-15(22)10-19(14(3)4)20(18)24-21(27)25-30(28,29)17-5-7-26(8-6-17)16-11-23-12-16/h9-10,13-14,16-17,23H,5-8,11-12H2,1-4H3,(H2,24,25,27).

What are the key properties of 1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea?

1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 457.04 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(azetidin-3-yl)piperidin-4-yl]sulfonyl-3-[4-chloro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 137403692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).