(2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide

C23H29F3N2O2S — CID 91177496

IUPAC(2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESC[C@@H](CC1Cc2ccc(Cc3cc(CN(C)C)cc(C(F)(F)F)c3)cc2C1)S(N)(=O)=O
InChIInChI=1S/C23H29F3N2O2S/c1-15(31(27,29)30)6-17-10-20-5-4-16(9-21(20)11-17)7-18-8-19(14-28(2)3)13-22(12-18)23(24,25)26/h4-5,8-9,12-13,15,17H,6-7,10-11,14H2,1-3H3,(H2,27,29,30)/t15-,17?/m0/s1
InChIKeyZECYBBUHGRUPJW-MYJWUSKBSA-N
MW454.56 g/mol
LogP4.14
Rot. Bonds7

About (2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide

(2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (PubChem CID 91177496) has the molecular formula C23H29F3N2O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is (2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
PubChem CID91177496
Molecular FormulaC23H29F3N2O2S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC Name(2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESC[C@@H](CC1Cc2ccc(Cc3cc(CN(C)C)cc(C(F)(F)F)c3)cc2C1)S(N)(=O)=O
InChIInChI=1S/C23H29F3N2O2S/c1-15(31(27,29)30)6-17-10-20-5-4-16(9-21(20)11-17)7-18-8-19(14-28(2)3)13-22(12-18)23(24,25)26/h4-5,8-9,12-13,15,17H,6-7,10-11,14H2,1-3H3,(H2,27,29,30)/t15-,17?/m0/s1
InChIKeyZECYBBUHGRUPJW-MYJWUSKBSA-N
XLogP4.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The IUPAC name of (2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (CID 91177496) is (2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide.
What is the SMILES notation for (2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The canonical SMILES for (2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide is C[C@@H](CC1Cc2ccc(Cc3cc(CN(C)C)cc(C(F)(F)F)c3)cc2C1)S(N)(=O)=O.
What is the InChIKey of (2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The InChIKey is ZECYBBUHGRUPJW-MYJWUSKBSA-N. The full InChI is InChI=1S/C23H29F3N2O2S/c1-15(31(27,29)30)6-17-10-20-5-4-16(9-21(20)11-17)7-18-8-19(14-28(2)3)13-22(12-18)23(24,25)26/h4-5,8-9,12-13,15,17H,6-7,10-11,14H2,1-3H3,(H2,27,29,30)/t15-,17?/m0/s1.
What are the key properties of (2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
(2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide has a molecular weight of 454.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 91177496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).