4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid

C24H26F3NO6S — CID 162550403

IUPAC4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)C2=CCC(C(F)(F)F)C=C2OCc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C24H26F3NO6S/c1-15(2)13-28(35(31,32)22-11-4-16(3)34-22)20-10-9-19(24(25,26)27)12-21(20)33-14-17-5-7-18(8-6-17)23(29)30/h4-8,10-12,15,19H,9,13-14H2,1-3H3,(H,29,30)
InChIKeyUFNDRCMUVLJCPW-UHFFFAOYSA-N
MW513.53 g/mol
LogP5.50
Rot. Bonds9

About 4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid

4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid (PubChem CID 162550403) has the molecular formula C24H26F3NO6S and a molecular weight of 513.53 g/mol. Its IUPAC name is 4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid
PubChem CID162550403
Molecular FormulaC24H26F3NO6S
Molecular Weight513.53 g/mol
Exact Mass513.14
IUPAC Name4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)C2=CCC(C(F)(F)F)C=C2OCc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C24H26F3NO6S/c1-15(2)13-28(35(31,32)22-11-4-16(3)34-22)20-10-9-19(24(25,26)27)12-21(20)33-14-17-5-7-18(8-6-17)23(29)30/h4-8,10-12,15,19H,9,13-14H2,1-3H3,(H,29,30)
InChIKeyUFNDRCMUVLJCPW-UHFFFAOYSA-N
XLogP5.50
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
CID 162621106
4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid
CID 11983647
sodium 4-[[6-[2-fluoropropyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
CID 58398389
4-[[5-[(5-methylfuran-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid
CID 11983404
5-[cyclopropyl(2-methylpropyl)sulfamoyl]furan-2-carboxylic acid
CID 60951974
4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid
CID 22672107
4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672012
(E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
CID 10143255
4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid
CID 10227851
(E)-3-[4-[[6-[ethyl-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
CID 10227728
3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid
CID 91439479
4-[(4-methylcyclohexyl)oxymethyl]benzoic acid
CID 43185253

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid (CID 162550403) is 4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)C2=CCC(C(F)(F)F)C=C2OCc2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid?
The InChIKey is UFNDRCMUVLJCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO6S/c1-15(2)13-28(35(31,32)22-11-4-16(3)34-22)20-10-9-19(24(25,26)27)12-21(20)33-14-17-5-7-18(8-6-17)23(29)30/h4-8,10-12,15,19H,9,13-14H2,1-3H3,(H,29,30).
What are the key properties of 4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid?
4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid has a molecular weight of 513.53 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 162550403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).