[(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone

C29H24O4S — CID 101447787

IUPAC[(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)c3ccccc3[C@@H]2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H24O4S/c1-33-22-18-16-21(17-19-22)28(30)27-26(20-10-4-2-5-11-20)24-14-8-9-15-25(24)29(27)34(31,32)23-12-6-3-7-13-23/h2-19,26-27,29H,1H3/t26-,27-,29+/m1/s1
InChIKeyJDPYXSALFBGVLX-QQJNOOCOSA-N
MW468.57 g/mol
LogP5.85
Rot. Bonds6

About [(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone

[(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 101447787) has the molecular formula C29H24O4S and a molecular weight of 468.57 g/mol. Its IUPAC name is [(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone
PubChem CID101447787
Molecular FormulaC29H24O4S
Molecular Weight468.57 g/mol
Exact Mass468.14
IUPAC Name[(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)c3ccccc3[C@@H]2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H24O4S/c1-33-22-18-16-21(17-19-22)28(30)27-26(20-10-4-2-5-11-20)24-14-8-9-15-25(24)29(27)34(31,32)23-12-6-3-7-13-23/h2-19,26-27,29H,1H3/t26-,27-,29+/m1/s1
InChIKeyJDPYXSALFBGVLX-QQJNOOCOSA-N
XLogP5.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18427662
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
[(1S,2R,3S)-2-(benzenesulfonyl)-3-phenylcyclopropyl]-phenylmethanone
CID 15419338
dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 132961918
[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone
CID 164685632
(3R,4R)-4-benzoyl-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101178816
(1R,2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-indene
CID 134982597
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
CID 6562474
[1-(benzenesulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 1438179
[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 102325705
(1S,3S)-1,3-diphenyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70130242
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone (CID 101447787) is [(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)c3ccccc3[C@@H]2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is JDPYXSALFBGVLX-QQJNOOCOSA-N. The full InChI is InChI=1S/C29H24O4S/c1-33-22-18-16-21(17-19-22)28(30)27-26(20-10-4-2-5-11-20)24-14-8-9-15-25(24)29(27)34(31,32)23-12-6-3-7-13-23/h2-19,26-27,29H,1H3/t26-,27-,29+/m1/s1.
What are the key properties of [(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone?
[(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 468.57 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 101447787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).