2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene

C19H18F3N3O2S2 — CID 24733291

IUPAC2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCC1=NC2(CCN(S(=O)(=O)c3cccs3)CC2)N=C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O2S2/c1-13-17(14-4-2-5-15(12-14)19(20,21)22)24-18(23-13)7-9-25(10-8-18)29(26,27)16-6-3-11-28-16/h2-6,11-12H,7-10H2,1H3
InChIKeyRVKUMSXFRRWALQ-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.21
Rot. Bonds3

About 2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene

2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene (PubChem CID 24733291) has the molecular formula C19H18F3N3O2S2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene.

Molecular Properties

Compound Name2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene
PubChem CID24733291
Molecular FormulaC19H18F3N3O2S2
Molecular Weight441.50 g/mol
Exact Mass441.08
IUPAC Name2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene
SMILESCC1=NC2(CCN(S(=O)(=O)c3cccs3)CC2)N=C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O2S2/c1-13-17(14-4-2-5-15(12-14)19(20,21)22)24-18(23-13)7-9-25(10-8-18)29(26,27)16-6-3-11-28-16/h2-6,11-12H,7-10H2,1H3
InChIKeyRVKUMSXFRRWALQ-UHFFFAOYSA-N
XLogP4.21
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The IUPAC name of 2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene (CID 24733291) is 2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene.
What is the SMILES notation for 2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The canonical SMILES for 2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene is CC1=NC2(CCN(S(=O)(=O)c3cccs3)CC2)N=C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene?
The InChIKey is RVKUMSXFRRWALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S2/c1-13-17(14-4-2-5-15(12-14)19(20,21)22)24-18(23-13)7-9-25(10-8-18)29(26,27)16-6-3-11-28-16/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene?
2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene has a molecular weight of 441.50 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-thiophen-2-ylsulfonyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene is sourced from PubChem (CID 24733291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).