1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C35H39N7O3S2 — CID 68827309

About 1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 68827309) has the molecular formula C35H39N7O3S2 and a molecular weight of 669.88 g/mol. Its IUPAC name is 1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 68827309
• Molecular Formula: C35H39N7O3S2
• Molecular Weight: 669.88 g/mol
• Exact Mass: 669.26
• IUPAC Name: 1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CC4CCC(C3)N4S(=O)(=O)c3cccc4nsnc34)c2)cc1
• InChI: InChI=1S/C35H39N7O3S2/c1-22-11-13-26(14-12-22)41-32(21-31(38-41)35(2,3)4)37-34(43)36-25-8-5-7-23(18-25)17-24-19-27-15-16-28(20-24)42(27)47(44,45)30-10-6-9-29-33(30)40-46-39-29/h5-14,18,21,24,27-28H,15-17,19-20H2,1-4H3,(H2,36,37,43)
• InChIKey: DRIQMNNFPLRGGV-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.88
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 68827309) is 1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CC4CCC(C3)N4S(=O)(=O)c3cccc4nsnc34)c2)cc1.

What is the InChIKey of 1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The InChIKey is DRIQMNNFPLRGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O3S2/c1-22-11-13-26(14-12-22)41-32(21-31(38-41)35(2,3)4)37-34(43)36-25-8-5-7-23(18-25)17-24-19-27-15-16-28(20-24)42(27)47(44,45)30-10-6-9-29-33(30)40-46-39-29/h5-14,18,21,24,27-28H,15-17,19-20H2,1-4H3,(H2,36,37,43).

What are the key properties of 1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 669.88 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 68827309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).