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

C21H25NO5S — CID 134930543

IUPAC[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2OC(=O)[C@H](C)[C@H](C)O)cc1
InChIInChI=1S/C21H25NO5S/c1-13-8-10-17(11-9-13)28(25,26)22-20-18-7-5-4-6-16(18)12-19(20)27-21(24)14(2)15(3)23/h4-11,14-15,19-20,22-23H,12H2,1-3H3/t14-,15+,19+,20-/m1/s1
InChIKeyRQGGNKFUWNXWOV-VVVONTASSA-N
MW403.50 g/mol
LogP2.50
Rot. Bonds6

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

[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate (PubChem CID 134930543) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
PubChem CID134930543
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2OC(=O)[C@H](C)[C@H](C)O)cc1
InChIInChI=1S/C21H25NO5S/c1-13-8-10-17(11-9-13)28(25,26)22-20-18-7-5-4-6-16(18)12-19(20)27-21(24)14(2)15(3)23/h4-11,14-15,19-20,22-23H,12H2,1-3H3/t14-,15+,19+,20-/m1/s1
InChIKeyRQGGNKFUWNXWOV-VVVONTASSA-N
XLogP2.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.50
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,3R)-3-hydroxy-2,4-dimethylpentanoate
CID 15182060
[(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
[(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate
CID 134880317
(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate?
The IUPAC name of [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate (CID 134930543) is [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate?
The canonical SMILES for [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate is Cc1ccc(S(=O)(=O)N[C@@H]2c3ccccc3C[C@@H]2OC(=O)[C@H](C)[C@H](C)O)cc1.
What is the InChIKey of [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate?
The InChIKey is RQGGNKFUWNXWOV-VVVONTASSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-13-8-10-17(11-9-13)28(25,26)22-20-18-7-5-4-6-16(18)12-19(20)27-21(24)14(2)15(3)23/h4-11,14-15,19-20,22-23H,12H2,1-3H3/t14-,15+,19+,20-/m1/s1.
What are the key properties of [(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate?
[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate has a molecular weight of 403.50 g/mol, XLogP of 2.50, 6 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,3S)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 134930543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).