4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid

C25H27NO8S — CID 11983647

IUPAC4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(C[C@H](C)CO)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)OCC3)o1
InChIInChI=1S/C25H27NO8S/c1-16(14-27)13-26(35(30,31)24-8-3-17(2)34-24)21-11-20-9-10-32-22(20)12-23(21)33-15-18-4-6-19(7-5-18)25(28)29/h3-8,11-12,16,27H,9-10,13-15H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyHLEHKHJNAFDXMM-INIZCTEOSA-N
MW501.56 g/mol
LogP3.62
Rot. Bonds10

About 4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid

4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid (PubChem CID 11983647) has the molecular formula C25H27NO8S and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid
PubChem CID11983647
Molecular FormulaC25H27NO8S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC Name4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(C[C@H](C)CO)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)OCC3)o1
InChIInChI=1S/C25H27NO8S/c1-16(14-27)13-26(35(30,31)24-8-3-17(2)34-24)21-11-20-9-10-32-22(20)12-23(21)33-15-18-4-6-19(7-5-18)25(28)29/h3-8,11-12,16,27H,9-10,13-15H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyHLEHKHJNAFDXMM-INIZCTEOSA-N
XLogP3.62
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid with MolForge

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Related Compounds

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
3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
CID 162621106
4-[[6-[(3,5-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1-benzofuran-5-yl]oxymethyl]benzoic acid
CID 11983384
(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
4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxymethyl]benzoic acid
CID 162550403
4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid
CID 10227851
sodium 4-[[5-[(5-methylfuran-2-yl)sulfinylmethylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoate
CID 143326086
4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
CID 22672084
(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-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
CID 24772126
4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid
CID 22672107

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid (CID 11983647) is 4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid is Cc1ccc(S(=O)(=O)N(C[C@H](C)CO)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)OCC3)o1.
What is the InChIKey of 4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid?
The InChIKey is HLEHKHJNAFDXMM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27NO8S/c1-16(14-27)13-26(35(30,31)24-8-3-17(2)34-24)21-11-20-9-10-32-22(20)12-23(21)33-15-18-4-6-19(7-5-18)25(28)29/h3-8,11-12,16,27H,9-10,13-15H2,1-2H3,(H,28,29)/t16-/m0/s1.
What are the key properties of 4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid?
4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid has a molecular weight of 501.56 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(2S)-3-hydroxy-2-methylpropyl]-(5-methylfuran-2-yl)sulfonylamino]-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 11983647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).