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

C28H31NO6S — CID 11237536

IUPAC[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
SMILESCc1ccc(S(=O)(=O)N[C@H]2c3ccccc3C[C@H]2OC(=O)[C@@H](C)[C@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C28H31NO6S/c1-19-12-14-23(15-13-19)36(32,33)29-27-24-11-7-6-10-22(24)16-26(27)35-28(31)20(2)25(30)18-34-17-21-8-4-3-5-9-21/h3-15,20,25-27,29-30H,16-18H2,1-2H3/t20-,25+,26+,27-/m0/s1
InChIKeyDLKJVWRBGAMPPU-UJODKQELSA-N
MW509.62 g/mol
LogP3.70
Rot. Bonds10

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

[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate (PubChem CID 11237536) has the molecular formula C28H31NO6S and a molecular weight of 509.62 g/mol. Its IUPAC name is [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate.

Molecular Properties

Compound Name[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
PubChem CID11237536
Molecular FormulaC28H31NO6S
Molecular Weight509.62 g/mol
Exact Mass509.19
IUPAC Name[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
SMILESCc1ccc(S(=O)(=O)N[C@H]2c3ccccc3C[C@H]2OC(=O)[C@@H](C)[C@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C28H31NO6S/c1-19-12-14-23(15-13-19)36(32,33)29-27-24-11-7-6-10-22(24)16-26(27)35-28(31)20(2)25(30)18-34-17-21-8-4-3-5-9-21/h3-15,20,25-27,29-30H,16-18H2,1-2H3/t20-,25+,26+,27-/m0/s1
InChIKeyDLKJVWRBGAMPPU-UJODKQELSA-N
XLogP3.70
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate
CID 12992244
[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 134930543
[(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
[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate
CID 10993798
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
[1-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 22678928
[(2S,3R,4R,5R)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate
CID 101391042
[(2S,3R,4R,5S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3,4,6-tris(phenylmethoxy)hexyl] acetate
CID 101391047
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
(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
benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
CID 50906329

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate?
The IUPAC name of [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate (CID 11237536) is [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate.
What is the SMILES notation for [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate?
The canonical SMILES for [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate is Cc1ccc(S(=O)(=O)N[C@H]2c3ccccc3C[C@H]2OC(=O)[C@@H](C)[C@H](O)COCc2ccccc2)cc1.
What is the InChIKey of [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate?
The InChIKey is DLKJVWRBGAMPPU-UJODKQELSA-N. The full InChI is InChI=1S/C28H31NO6S/c1-19-12-14-23(15-13-19)36(32,33)29-27-24-11-7-6-10-22(24)16-26(27)35-28(31)20(2)25(30)18-34-17-21-8-4-3-5-9-21/h3-15,20,25-27,29-30H,16-18H2,1-2H3/t20-,25+,26+,27-/m0/s1.
What are the key properties of [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate?
[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate has a molecular weight of 509.62 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate is sourced from PubChem (CID 11237536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).