2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid

C25H23NO5S — CID 515163

IUPAC2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc(CC(=O)N[C@H]3CCc4ccccc43)c2)cc1
InChIInChI=1S/C25H23NO5S/c27-24(26-23-13-10-19-5-1-2-7-22(19)23)15-17-4-3-6-20(14-17)18-8-11-21(12-9-18)32(30,31)16-25(28)29/h1-9,11-12,14,23H,10,13,15-16H2,(H,26,27)(H,28,29)/t23-/m0/s1
InChIKeyBMSPUAFKNKGVHS-QHCPKHFHSA-N
MW449.53 g/mol
LogP3.56
Rot. Bonds7

About 2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid

2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 515163) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid
PubChem CID515163
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(-c2cccc(CC(=O)N[C@H]3CCc4ccccc43)c2)cc1
InChIInChI=1S/C25H23NO5S/c27-24(26-23-13-10-19-5-1-2-7-22(19)23)15-17-4-3-6-20(14-17)18-8-11-21(12-9-18)32(30,31)16-25(28)29/h1-9,11-12,14,23H,10,13,15-16H2,(H,26,27)(H,28,29)/t23-/m0/s1
InChIKeyBMSPUAFKNKGVHS-QHCPKHFHSA-N
XLogP3.56
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(o-Tolylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
CID 515161
2-[4-[4-(Benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
CID 515080
2-[4-[4-[2-(Benzylamino)-2-oxo-ethyl]phenyl]phenyl]sulfonylacetic acid
CID 515148
2-[4-[3-(Benzylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
CID 515152
2-[4-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid
CID 515153
2-[4-[3-[2-(Benzylamino)-2-oxo-ethyl]phenyl]phenyl]sulfonylacetic acid
CID 515156
2-[4-[3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid
CID 515157
2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid
CID 515158
2-[4-[3-[(2,3-Dimethylphenyl)methylcarbamoyl]phenyl]phenyl]sulfonylacetic acid
CID 515160
2-[4-[3-(m-Tolylmethylcarbamoyl)phenyl]phenyl]sulfonylacetic acid
CID 515162
[3''-(Naphthalene-1-yl-methylcarbamoyl)-biphenyl-4-sulfonyl]-acetic acid
CID 515164
2-[4-[3-[[(1R)-1-(1-naphthyl)ethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid
CID 5496385

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid (CID 515163) is 2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(-c2cccc(CC(=O)N[C@H]3CCc4ccccc43)c2)cc1.
What is the InChIKey of 2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid?
The InChIKey is BMSPUAFKNKGVHS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23NO5S/c27-24(26-23-13-10-19-5-1-2-7-22(19)23)15-17-4-3-6-20(14-17)18-8-11-21(12-9-18)32(30,31)16-25(28)29/h1-9,11-12,14,23H,10,13,15-16H2,(H,26,27)(H,28,29)/t23-/m0/s1.
What are the key properties of 2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid?
2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 449.53 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 515163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).