[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate

C22H29NO2S — CID 11268750

IUPAC[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate
SMILESCc1cc(C)c(N[C@@H]2c3ccccc3C[C@@H]2O[S@@](=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C22H29NO2S/c1-14-11-15(2)20(16(3)12-14)23-21-18-10-8-7-9-17(18)13-19(21)25-26(24)22(4,5)6/h7-12,19,21,23H,13H2,1-6H3/t19-,21+,26+/m0/s1
InChIKeyWACLCSHOZJKUFU-JDRJUVJTSA-N
MW371.55 g/mol
LogP5.17
Rot. Bonds4

About [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate

[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate (PubChem CID 11268750) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate.

Molecular Properties

Compound Name[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate
PubChem CID11268750
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate
SMILESCc1cc(C)c(N[C@@H]2c3ccccc3C[C@@H]2O[S@@](=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C22H29NO2S/c1-14-11-15(2)20(16(3)12-14)23-21-18-10-8-7-9-17(18)13-19(21)25-26(24)22(4,5)6/h7-12,19,21,23H,13H2,1-6H3/t19-,21+,26+/m0/s1
InChIKeyWACLCSHOZJKUFU-JDRJUVJTSA-N
XLogP5.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate
CID 166511666
[(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate
CID 144862875
[(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate
CID 134880317
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)methanesulfinamide
CID 131111215
N-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63448599
1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea
CID 71608774
5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3,6-dimethyl-2-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-one
CID 21018508
N-methyl-2-(2-methylphenyl)sulfinyl-2,3-dihydro-1H-inden-1-amine
CID 64655159
1-[(5,6-dimethylpyridazin-3-yl)amino]-2,3-dihydro-1H-inden-2-ol
CID 133489747
N-methyl-2-methylsulfinyl-2,3-dihydro-1H-inden-1-amine
CID 64656013
1-(4-bromo-2,6-dimethylphenyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 52860459
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one
CID 58606687

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate?
The IUPAC name of [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate (CID 11268750) is [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate.
What is the SMILES notation for [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate?
The canonical SMILES for [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate is Cc1cc(C)c(N[C@@H]2c3ccccc3C[C@@H]2O[S@@](=O)C(C)(C)C)c(C)c1.
What is the InChIKey of [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate?
The InChIKey is WACLCSHOZJKUFU-JDRJUVJTSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-14-11-15(2)20(16(3)12-14)23-21-18-10-8-7-9-17(18)13-19(21)25-26(24)22(4,5)6/h7-12,19,21,23H,13H2,1-6H3/t19-,21+,26+/m0/s1.
What are the key properties of [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate?
[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate has a molecular weight of 371.55 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate is sourced from PubChem (CID 11268750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).