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

C23H29F3N2O3S — CID 90736654

IUPAC(2S)-1-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESC[C@@H](CC1Cc2ccc(Cc3cc(CNCCO)cc(C(F)(F)F)c3)cc2C1)S(N)(=O)=O
InChIInChI=1S/C23H29F3N2O3S/c1-15(32(27,30)31)6-17-10-20-3-2-16(9-21(20)11-17)7-18-8-19(14-28-4-5-29)13-22(12-18)23(24,25)26/h2-3,8-9,12-13,15,17,28-29H,4-7,10-11,14H2,1H3,(H2,27,30,31)/t15-,17?/m0/s1
InChIKeyDYGIKLUZTFROCW-MYJWUSKBSA-N
MW470.56 g/mol
LogP3.16
Rot. Bonds9

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

(2S)-1-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (PubChem CID 90736654) has the molecular formula C23H29F3N2O3S and a molecular weight of 470.56 g/mol. Its IUPAC name is (2S)-1-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-1-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
PubChem CID90736654
Molecular FormulaC23H29F3N2O3S
Molecular Weight470.56 g/mol
Exact Mass470.19
IUPAC Name(2S)-1-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESC[C@@H](CC1Cc2ccc(Cc3cc(CNCCO)cc(C(F)(F)F)c3)cc2C1)S(N)(=O)=O
InChIInChI=1S/C23H29F3N2O3S/c1-15(32(27,30)31)6-17-10-20-3-2-16(9-21(20)11-17)7-18-8-19(14-28-4-5-29)13-22(12-18)23(24,25)26/h2-3,8-9,12-13,15,17,28-29H,4-7,10-11,14H2,1H3,(H2,27,30,31)/t15-,17?/m0/s1
InChIKeyDYGIKLUZTFROCW-MYJWUSKBSA-N
XLogP3.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The IUPAC name of (2S)-1-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (CID 90736654) is (2S)-1-[5-[[3-[(2-hydroxyethylamino)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-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The canonical SMILES for (2S)-1-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide is C[C@@H](CC1Cc2ccc(Cc3cc(CNCCO)cc(C(F)(F)F)c3)cc2C1)S(N)(=O)=O.
What is the InChIKey of (2S)-1-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The InChIKey is DYGIKLUZTFROCW-MYJWUSKBSA-N. The full InChI is InChI=1S/C23H29F3N2O3S/c1-15(32(27,30)31)6-17-10-20-3-2-16(9-21(20)11-17)7-18-8-19(14-28-4-5-29)13-22(12-18)23(24,25)26/h2-3,8-9,12-13,15,17,28-29H,4-7,10-11,14H2,1H3,(H2,27,30,31)/t15-,17?/m0/s1.
What are the key properties of (2S)-1-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
(2S)-1-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide has a molecular weight of 470.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 90736654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).