[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate

C27H29NO6S — CID 12992244

IUPAC[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2OC(=O)C[C@@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C27H29NO6S/c1-19-11-13-23(14-12-19)35(31,32)28-27-24-10-6-5-9-21(24)15-25(27)34-26(30)16-22(29)18-33-17-20-7-3-2-4-8-20/h2-14,22,25,27-29H,15-18H2,1H3/t22-,25+,27-/m1/s1
InChIKeySIUAHNVDJNQTMR-BUALBWRZSA-N
MW495.60 g/mol
LogP3.45
Rot. Bonds10

About [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate

[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate (PubChem CID 12992244) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate.

Molecular Properties

Compound Name[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate
PubChem CID12992244
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2OC(=O)C[C@@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C27H29NO6S/c1-19-11-13-23(14-12-19)35(31,32)28-27-24-10-6-5-9-21(24)15-25(27)34-26(30)16-22(29)18-33-17-20-7-3-2-4-8-20/h2-14,22,25,27-29H,15-18H2,1H3/t22-,25+,27-/m1/s1
InChIKeySIUAHNVDJNQTMR-BUALBWRZSA-N
XLogP3.45
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11237536
[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 134930543
[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate
CID 10993798
[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
CID 15182060
[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-2-chloro-3-hydroxy-3-phenylpropanoate
CID 12992233
[1-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 22678928
4-methyl-N-[(2S)-4-oxo-1-phenylmethoxybutan-2-yl]benzenesulfonamide
CID 135006308
N-[[[(1S,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101455616
(2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate
CID 57374452
N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 16655816
benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
CID 50906329
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate?
The IUPAC name of [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate (CID 12992244) is [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate.
What is the SMILES notation for [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate?
The canonical SMILES for [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate is Cc1ccc(S(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2OC(=O)C[C@@H](O)COCc2ccccc2)cc1.
What is the InChIKey of [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate?
The InChIKey is SIUAHNVDJNQTMR-BUALBWRZSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-19-11-13-23(14-12-19)35(31,32)28-27-24-10-6-5-9-21(24)15-25(27)34-26(30)16-22(29)18-33-17-20-7-3-2-4-8-20/h2-14,22,25,27-29H,15-18H2,1H3/t22-,25+,27-/m1/s1.
What are the key properties of [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate?
[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate has a molecular weight of 495.60 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate is sourced from PubChem (CID 12992244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).