1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea

C21H30ClN5O4S — CID 155076487

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea (PubChem CID 155076487) has the molecular formula C21H30ClN5O4S and a molecular weight of 484.02 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea.

Molecular Properties

• Compound Name: 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea
• PubChem CID: 155076487
• Molecular Formula: C21H30ClN5O4S
• Molecular Weight: 484.02 g/mol
• Exact Mass: 483.17
• IUPAC Name: 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea
• SMILES: CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cncc(OCCN(C)C)n1
• InChI: InChI=1S/C21H30ClN5O4S/c1-13(2)16-9-15(22)10-17(14(3)4)20(16)25-21(28)26-32(29,30)19-12-23-11-18(24-19)31-8-7-27(5)6/h9-14H,7-8H2,1-6H3,(H2,25,26,28)
• InChIKey: YFTITKPJBJGGCB-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.02
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea?

The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea (CID 155076487) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea.

What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea?

The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cncc(OCCN(C)C)n1.

What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea?

The InChIKey is YFTITKPJBJGGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O4S/c1-13(2)16-9-15(22)10-17(14(3)4)20(16)25-21(28)26-32(29,30)19-12-23-11-18(24-19)31-8-7-27(5)6/h9-14H,7-8H2,1-6H3,(H2,25,26,28).

What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea?

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea has a molecular weight of 484.02 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[6-[2-(dimethylamino)ethoxy]pyrazin-2-yl]sulfonylurea is sourced from PubChem (CID 155076487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).