1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide

C27H36ClN5O9S4 — CID 70146712

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide (PubChem CID 70146712) has the molecular formula C27H36ClN5O9S4 and a molecular weight of 738.33 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide.

Molecular Properties

• Compound Name: 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide
• PubChem CID: 70146712
• Molecular Formula: C27H36ClN5O9S4
• Molecular Weight: 738.33 g/mol
• Exact Mass: 737.11
• IUPAC Name: 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide
• SMILES: CNS(=O)(=O)c1cccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c1.CNS(=O)(=O)c1cccc(S(N)(=O)=O)c1
• InChI: InChI=1S/C20H26ClN3O5S2.C7H10N2O4S2/c1-12(2)17-9-14(21)10-18(13(3)4)19(17)23-20(25)24-31(28,29)16-8-6-7-15(11-16)30(26,27)22-5;1-9-15(12,13)7-4-2-3-6(5-7)14(8,10)11/h6-13,22H,1-5H3,(H2,23,24,25);2-5,9H,1H3,(H2,8,10,11)
• InChIKey: ZUHSYKRGESCLOS-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 227.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.33
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide?

The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide (CID 70146712) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide.

What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide?

The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide is CNS(=O)(=O)c1cccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c1.CNS(=O)(=O)c1cccc(S(N)(=O)=O)c1.

What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide?

The InChIKey is ZUHSYKRGESCLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O5S2.C7H10N2O4S2/c1-12(2)17-9-14(21)10-18(13(3)4)19(17)23-20(25)24-31(28,29)16-8-6-7-15(11-16)30(26,27)22-5;1-9-15(12,13)7-4-2-3-6(5-7)14(8,10)11/h6-13,22H,1-5H3,(H2,23,24,25);2-5,9H,1H3,(H2,8,10,11).

What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide?

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide has a molecular weight of 738.33 g/mol, XLogP of 3.25, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(methylsulfamoyl)phenyl]sulfonylurea;3-N-methylbenzene-1,3-disulfonamide is sourced from PubChem (CID 70146712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).