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

C23H29NO5S — CID 15182060

IUPAC[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2OC(=O)[C@H](C)[C@H](O)C(C)C)cc1
InChIInChI=1S/C23H29NO5S/c1-14(2)22(25)16(4)23(26)29-20-13-17-7-5-6-8-19(17)21(20)24-30(27,28)18-11-9-15(3)10-12-18/h5-12,14,16,20-22,24-25H,13H2,1-4H3/t16-,20+,21-,22-/m1/s1
InChIKeyOFCLUISHCACANN-IDZYALCFSA-N
MW431.55 g/mol
LogP3.14
Rot. Bonds7

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

[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate (PubChem CID 15182060) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
PubChem CID15182060
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2OC(=O)[C@H](C)[C@H](O)C(C)C)cc1
InChIInChI=1S/C23H29NO5S/c1-14(2)22(25)16(4)23(26)29-20-13-17-7-5-6-8-19(17)21(20)24-30(27,28)18-11-9-15(3)10-12-18/h5-12,14,16,20-22,24-25H,13H2,1-4H3/t16-,20+,21-,22-/m1/s1
InChIKeyOFCLUISHCACANN-IDZYALCFSA-N
XLogP3.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(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] (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)-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
[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate
CID 12992244
[1-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 22678928
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-methoxybenzenesulfonamide
CID 165430397
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-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide
CID 11558812
(1S,2S)-1-[[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 99822665
[(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate
CID 134880317

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate?
The IUPAC name of [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate (CID 15182060) is [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate.
What is the SMILES notation for [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate?
The canonical SMILES for [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate is Cc1ccc(S(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2OC(=O)[C@H](C)[C@H](O)C(C)C)cc1.
What is the InChIKey of [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate?
The InChIKey is OFCLUISHCACANN-IDZYALCFSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-14(2)22(25)16(4)23(26)29-20-13-17-7-5-6-8-19(17)21(20)24-30(27,28)18-11-9-15(3)10-12-18/h5-12,14,16,20-22,24-25H,13H2,1-4H3/t16-,20+,21-,22-/m1/s1.
What are the key properties of [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate?
[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate has a molecular weight of 431.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate is sourced from PubChem (CID 15182060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).