(2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene

C20H23F3N2O3S — CID 70223274

IUPAC(2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene
SMILESCN(C)S(=O)(=O)N[C@H]1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C20H23F3N2O3S/c1-25(2)29(27,28)24-19-10-16-4-3-13(7-17(16)11-19)5-14-6-15(12-26)9-18(8-14)20(21,22)23/h3-4,6-9,19,24,26H,5,10-12H2,1-2H3/t19-/m0/s1
InChIKeyOSQOEAMZNMSCFJ-IBGZPJMESA-N
MW428.48 g/mol
LogP2.65
Rot. Bonds6

About (2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene

(2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene (PubChem CID 70223274) has the molecular formula C20H23F3N2O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is (2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name(2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene
PubChem CID70223274
Molecular FormulaC20H23F3N2O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Name(2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene
SMILESCN(C)S(=O)(=O)N[C@H]1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C20H23F3N2O3S/c1-25(2)29(27,28)24-19-10-16-4-3-13(7-17(16)11-19)5-14-6-15(12-26)9-18(8-14)20(21,22)23/h3-4,6-9,19,24,26H,5,10-12H2,1-2H3/t19-/m0/s1
InChIKeyOSQOEAMZNMSCFJ-IBGZPJMESA-N
XLogP2.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene?
The IUPAC name of (2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene (CID 70223274) is (2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene.
What is the SMILES notation for (2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene?
The canonical SMILES for (2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene is CN(C)S(=O)(=O)N[C@H]1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1.
What is the InChIKey of (2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene?
The InChIKey is OSQOEAMZNMSCFJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23F3N2O3S/c1-25(2)29(27,28)24-19-10-16-4-3-13(7-17(16)11-19)5-14-6-15(12-26)9-18(8-14)20(21,22)23/h3-4,6-9,19,24,26H,5,10-12H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene?
(2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene has a molecular weight of 428.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylsulfamoylamino)-5-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 70223274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).