2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid

C28H26F3NO7S2 — CID 146498867

IUPAC2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(C3=CS(=O)(=O)C(CC(=O)O)=C3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C28H26F3NO7S2/c1-17-10-18(2)27(19(3)11-17)41(37,38)32(15-23-8-9-25(39-23)28(29,30)31)14-20-4-6-21(7-5-20)22-12-24(13-26(33)34)40(35,36)16-22/h4-12,16H,13-15H2,1-3H3,(H,33,34)
InChIKeyTWMSAFUYIGAYOQ-UHFFFAOYSA-N
MW609.64 g/mol
LogP5.74
Rot. Bonds9

About 2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid

2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid (PubChem CID 146498867) has the molecular formula C28H26F3NO7S2 and a molecular weight of 609.64 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid
PubChem CID146498867
Molecular FormulaC28H26F3NO7S2
Molecular Weight609.64 g/mol
Exact Mass609.11
IUPAC Name2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(C3=CS(=O)(=O)C(CC(=O)O)=C3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C28H26F3NO7S2/c1-17-10-18(2)27(19(3)11-17)41(37,38)32(15-23-8-9-25(39-23)28(29,30)31)14-20-4-6-21(7-5-20)22-12-24(13-26(33)34)40(35,36)16-22/h4-12,16H,13-15H2,1-3H3,(H,33,34)
InChIKeyTWMSAFUYIGAYOQ-UHFFFAOYSA-N
XLogP5.74
TPSA121.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Gsk2033
CID 46203250
N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
CID 90201839
2,4,6-trimethyl-N-[(4-oxocyclohexyl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
CID 135357358
2-[3-[4-[[[5-(Trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid
CID 137425175
2-[3-[3-Methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid
CID 137433694
2-[3-[4-[[1-[5-(Trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid
CID 142450835
2-[3-[4-[[(2-Methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid
CID 142450846
[4-[[[5-(Trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 142450847
1-[4-(3-hydroxysulfanylphenyl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine
CID 142450850
2-[3-[4-[[[5-(Difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid
CID 142450852
1-[3-Fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 142450859
Methyl 2-[3-[4-[[[ethylidene-(2-methylnaphthalen-1-yl)-lambda4-sulfanyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate
CID 142450861

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid (CID 146498867) is 2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid is Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(C3=CS(=O)(=O)C(CC(=O)O)=C3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1.
What is the InChIKey of 2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid?
The InChIKey is TWMSAFUYIGAYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO7S2/c1-17-10-18(2)27(19(3)11-17)41(37,38)32(15-23-8-9-25(39-23)28(29,30)31)14-20-4-6-21(7-5-20)22-12-24(13-26(33)34)40(35,36)16-22/h4-12,16H,13-15H2,1-3H3,(H,33,34).
What are the key properties of 2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid?
2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid has a molecular weight of 609.64 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 146498867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).