1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea

C23H20F3N5O3S2 — CID 68650979

About 1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea

1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea (PubChem CID 68650979) has the molecular formula C23H20F3N5O3S2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea
• PubChem CID: 68650979
• Molecular Formula: C23H20F3N5O3S2
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.10
• IUPAC Name: 1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea
• SMILES: CN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
• InChI: InChI=1S/C23H20F3N5O3S2/c1-30-20(23(24,25)26)14-18(29-30)19-12-13-21(35-19)36(33,34)31(2)17-10-8-16(9-11-17)28-22(32)27-15-6-4-3-5-7-15/h3-14H,1-2H3,(H2,27,28,32)
• InChIKey: JOIJUCUMFWIQFM-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea?

The IUPAC name of 1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea (CID 68650979) is 1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea.

What is the SMILES notation for 1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea?

The canonical SMILES for 1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea is CN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.

What is the InChIKey of 1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea?

The InChIKey is JOIJUCUMFWIQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3S2/c1-30-20(23(24,25)26)14-18(29-30)19-12-13-21(35-19)36(33,34)31(2)17-10-8-16(9-11-17)28-22(32)27-15-6-4-3-5-7-15/h3-14H,1-2H3,(H2,27,28,32).

What are the key properties of 1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea?

1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea has a molecular weight of 535.57 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea is sourced from PubChem (CID 68650979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).