3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid

C25H25NO5S — CID 18376110

IUPAC3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CN(Cc2ccc3c(c2)CCO3)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H25NO5S/c27-25(28)12-10-19-5-4-6-20(15-19)17-26(32(29,30)23-7-2-1-3-8-23)18-21-9-11-24-22(16-21)13-14-31-24/h1-9,11,15-16H,10,12-14,17-18H2,(H,27,28)
InChIKeyHNIAEJLOOTUQFM-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.03
Rot. Bonds9

About 3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid

3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid (PubChem CID 18376110) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is 3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid
PubChem CID18376110
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CN(Cc2ccc3c(c2)CCO3)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H25NO5S/c27-25(28)12-10-19-5-4-6-20(15-19)17-26(32(29,30)23-7-2-1-3-8-23)18-21-9-11-24-22(16-21)13-14-31-24/h1-9,11,15-16H,10,12-14,17-18H2,(H,27,28)
InChIKeyHNIAEJLOOTUQFM-UHFFFAOYSA-N
XLogP4.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-N,N-diphenylpropanamide
CID 154932181
N-benzyl-N-ethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178749
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-pyridin-3-ylbenzenesulfonamide
CID 141169120
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65446593
5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylpentan-1-one
CID 65441462
1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one
CID 65446055
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid
CID 122071314
3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 18376209
1-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 65447195
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid
CID 65446594
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
3-[[benzenesulfonyl(benzyl)amino]methyl]benzamide
CID 91589407

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid (CID 18376110) is 3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid is O=C(O)CCc1cccc(CN(Cc2ccc3c(c2)CCO3)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is HNIAEJLOOTUQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c27-25(28)12-10-19-5-4-6-20(15-19)17-26(32(29,30)23-7-2-1-3-8-23)18-21-9-11-24-22(16-21)13-14-31-24/h1-9,11,15-16H,10,12-14,17-18H2,(H,27,28).
What are the key properties of 3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid?
3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 451.54 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 18376110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).