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

C19H23NO4S2 — CID 144862875

IUPAC[(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate
SMILESCc1cc(C)c(S(=O)(=O)NC2c3ccccc3C[C@@H]2OS(C)=O)c(C)c1
InChIInChI=1S/C19H23NO4S2/c1-12-9-13(2)19(14(3)10-12)26(22,23)20-18-16-8-6-5-7-15(16)11-17(18)24-25(4)21/h5-10,17-18,20H,11H2,1-4H3/t17-,18?,25?/m0/s1
InChIKeyOGUNQQHPRYJFPA-PKGUJWKASA-N
MW393.53 g/mol
LogP2.87
Rot. Bonds5

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

[(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate (PubChem CID 144862875) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is [(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate.

Molecular Properties

Compound Name[(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate
PubChem CID144862875
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC Name[(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate
SMILESCc1cc(C)c(S(=O)(=O)NC2c3ccccc3C[C@@H]2OS(C)=O)c(C)c1
InChIInChI=1S/C19H23NO4S2/c1-12-9-13(2)19(14(3)10-12)26(22,23)20-18-16-8-6-5-7-15(16)11-17(18)24-25(4)21/h5-10,17-18,20H,11H2,1-4H3/t17-,18?,25?/m0/s1
InChIKeyOGUNQQHPRYJFPA-PKGUJWKASA-N
XLogP2.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfinate
CID 134880317
[(1R,2S)-1-(2,4,6-trimethylanilino)-2,3-dihydro-1H-inden-2-yl] (R)-2-methylpropane-2-sulfinate
CID 11268750
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
[(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,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
N-[[[(1S,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101455616
[1-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 22678928
1,3,5-trimethyl-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]pyrazole-4-sulfonamide
CID 95331561
[(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
N-(2-amino-2,3-dihydro-1H-inden-1-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 63766590
[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-2-chloro-3-hydroxy-3-phenylpropanoate
CID 12992233

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate?
The IUPAC name of [(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate (CID 144862875) is [(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate.
What is the SMILES notation for [(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate?
The canonical SMILES for [(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate is Cc1cc(C)c(S(=O)(=O)NC2c3ccccc3C[C@@H]2OS(C)=O)c(C)c1.
What is the InChIKey of [(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate?
The InChIKey is OGUNQQHPRYJFPA-PKGUJWKASA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-12-9-13(2)19(14(3)10-12)26(22,23)20-18-16-8-6-5-7-15(16)11-17(18)24-25(4)21/h5-10,17-18,20H,11H2,1-4H3/t17-,18?,25?/m0/s1.
What are the key properties of [(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate?
[(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate has a molecular weight of 393.53 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2,4,6-trimethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] methanesulfinate is sourced from PubChem (CID 144862875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).