1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea

C20H24N6O3S2 — CID 175734614

About 1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea

1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea (PubChem CID 175734614) has the molecular formula C20H24N6O3S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea
• PubChem CID: 175734614
• Molecular Formula: C20H24N6O3S2
• Molecular Weight: 460.59 g/mol
• Exact Mass: 460.14
• IUPAC Name: 1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea
• SMILES: Cc1c(NC(=O)Nc2cccc(C(C)Sc3nncn3C)c2)ccc(S(N)(=O)=O)c1C
• InChI: InChI=1S/C20H24N6O3S2/c1-12-13(2)18(31(21,28)29)9-8-17(12)24-19(27)23-16-7-5-6-15(10-16)14(3)30-20-25-22-11-26(20)4/h5-11,14H,1-4H3,(H2,21,28,29)(H2,23,24,27)
• InChIKey: KGRGSMYXASPEAO-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 132.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.59
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea?

The IUPAC name of 1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea (CID 175734614) is 1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea.

What is the SMILES notation for 1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea?

The canonical SMILES for 1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea is Cc1c(NC(=O)Nc2cccc(C(C)Sc3nncn3C)c2)ccc(S(N)(=O)=O)c1C.

What is the InChIKey of 1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea?

The InChIKey is KGRGSMYXASPEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S2/c1-12-13(2)18(31(21,28)29)9-8-17(12)24-19(27)23-16-7-5-6-15(10-16)14(3)30-20-25-22-11-26(20)4/h5-11,14H,1-4H3,(H2,21,28,29)(H2,23,24,27).

What are the key properties of 1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea?

1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea has a molecular weight of 460.59 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethyl-4-sulfamoylphenyl)-3-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]urea is sourced from PubChem (CID 175734614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).