5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C36H31Br2ClF6N6O6S4 — CID 159455653

About 5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 159455653) has the molecular formula C36H31Br2ClF6N6O6S4 and a molecular weight of 1081.20 g/mol. Its IUPAC name is 5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 159455653
• Molecular Formula: C36H31Br2ClF6N6O6S4
• Molecular Weight: 1081.20 g/mol
• Exact Mass: 1077.91
• IUPAC Name: 5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: O=C1NC(c2cccc(C(F)(F)F)c2)=NC12CCN(S(=O)(=O)c1ccc(Br)s1)CC2.O=C1NC(c2cccc(C(F)(F)F)c2)=NC12CCNCC2.O=S(=O)(Cl)c1ccc(Br)s1
• InChI: InChI=1S/C18H15BrF3N3O3S2.C14H14F3N3O.C4H2BrClO2S2/c19-13-4-5-14(29-13)30(27,28)25-8-6-17(7-9-25)16(26)23-15(24-17)11-2-1-3-12(10-11)18(20,21)22;15-14(16,17)10-3-1-2-9(8-10)11-19-12(21)13(20-11)4-6-18-7-5-13;5-3-1-2-4(9-3)10(6,7)8/h1-5,10H,6-9H2,(H,23,24,26);1-3,8,18H,4-7H2,(H,19,20,21);1-2H
• InChIKey: LTXZUVSIXPJQGW-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 166.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.20
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 159455653) is 5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(c2cccc(C(F)(F)F)c2)=NC12CCN(S(=O)(=O)c1ccc(Br)s1)CC2.O=C1NC(c2cccc(C(F)(F)F)c2)=NC12CCNCC2.O=S(=O)(Cl)c1ccc(Br)s1.

What is the InChIKey of 5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is LTXZUVSIXPJQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N3O3S2.C14H14F3N3O.C4H2BrClO2S2/c19-13-4-5-14(29-13)30(27,28)25-8-6-17(7-9-25)16(26)23-15(24-17)11-2-1-3-12(10-11)18(20,21)22;15-14(16,17)10-3-1-2-9(8-10)11-19-12(21)13(20-11)4-6-18-7-5-13;5-3-1-2-4(9-3)10(6,7)8/h1-5,10H,6-9H2,(H,23,24,26);1-3,8,18H,4-7H2,(H,19,20,21);1-2H.

What are the key properties of 5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 1081.20 g/mol, XLogP of 7.77, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromothiophene-2-sulfonyl chloride;8-(5-bromothiophen-2-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 159455653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).