[(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate

C25H27NO4S2 — CID 134880317

IUPAC[(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)O[C@H]2Cc3ccccc3[C@H]2NS(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C25H27NO4S2/c1-16-9-11-21(12-10-16)31(27)30-23-15-20-7-5-6-8-22(20)24(23)26-32(28,29)25-18(3)13-17(2)14-19(25)4/h5-14,23-24,26H,15H2,1-4H3/t23-,24+,31?/m0/s1
InChIKeyHNILQUJDNWSJEJ-LXDWCAIISA-N
MW469.63 g/mol
LogP4.60
Rot. Bonds6

About [(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate

[(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate (PubChem CID 134880317) has the molecular formula C25H27NO4S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is [(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate.

Molecular Properties

Compound Name[(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate
PubChem CID134880317
Molecular FormulaC25H27NO4S2
Molecular Weight469.63 g/mol
Exact Mass469.14
IUPAC Name[(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)O[C@H]2Cc3ccccc3[C@H]2NS(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C25H27NO4S2/c1-16-9-11-21(12-10-16)31(27)30-23-15-20-7-5-6-8-22(20)24(23)26-32(28,29)25-18(3)13-17(2)14-19(25)4/h5-14,23-24,26H,15H2,1-4H3/t23-,24+,31?/m0/s1
InChIKeyHNILQUJDNWSJEJ-LXDWCAIISA-N
XLogP4.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate
CID 144862875
[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate
CID 11268750
[(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
2,4,6-trimethyl-N-(5-methyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-yl)benzenesulfonamide
CID 5264113
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-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] 2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinate
CID 166511666
[(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
[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (3R)-3-hydroxy-4-phenylmethoxybutanoate
CID 12992244
N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 129403673

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate?
The IUPAC name of [(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate (CID 134880317) is [(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate.
What is the SMILES notation for [(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate?
The canonical SMILES for [(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate is Cc1ccc(S(=O)O[C@H]2Cc3ccccc3[C@H]2NS(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of [(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate?
The InChIKey is HNILQUJDNWSJEJ-LXDWCAIISA-N. The full InChI is InChI=1S/C25H27NO4S2/c1-16-9-11-21(12-10-16)31(27)30-23-15-20-7-5-6-8-22(20)24(23)26-32(28,29)25-18(3)13-17(2)14-19(25)4/h5-14,23-24,26H,15H2,1-4H3/t23-,24+,31?/m0/s1.
What are the key properties of [(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate?
[(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate has a molecular weight of 469.63 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate is sourced from PubChem (CID 134880317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).