N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide

C24H25ClF4N2O2S — CID 166911539

IUPACN-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide
SMILESCC(CO)(CCl)Cn1cc(CNS(=O)C2CC2)c2cc(F)c(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C24H25ClF4N2O2S/c1-23(12-25,14-32)13-31-11-15(10-30-34(33)16-6-7-16)18-8-21(26)19(9-22(18)31)17-4-2-3-5-20(17)24(27,28)29/h2-5,8-9,11,16,30,32H,6-7,10,12-14H2,1H3
InChIKeyQHFUUAURDKFFNG-UHFFFAOYSA-N
MW516.99 g/mol
LogP5.62
Rot. Bonds9

About N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide

N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide (PubChem CID 166911539) has the molecular formula C24H25ClF4N2O2S and a molecular weight of 516.99 g/mol. Its IUPAC name is N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide.

Molecular Properties

Compound NameN-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide
PubChem CID166911539
Molecular FormulaC24H25ClF4N2O2S
Molecular Weight516.99 g/mol
Exact Mass516.13
IUPAC NameN-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide
SMILESCC(CO)(CCl)Cn1cc(CNS(=O)C2CC2)c2cc(F)c(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C24H25ClF4N2O2S/c1-23(12-25,14-32)13-31-11-15(10-30-34(33)16-6-7-16)18-8-21(26)19(9-22(18)31)17-4-2-3-5-20(17)24(27,28)29/h2-5,8-9,11,16,30,32H,6-7,10,12-14H2,1H3
InChIKeyQHFUUAURDKFFNG-UHFFFAOYSA-N
XLogP5.62
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.99
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide?
The IUPAC name of N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide (CID 166911539) is N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide.
What is the SMILES notation for N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide?
The canonical SMILES for N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide is CC(CO)(CCl)Cn1cc(CNS(=O)C2CC2)c2cc(F)c(-c3ccccc3C(F)(F)F)cc21.
What is the InChIKey of N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide?
The InChIKey is QHFUUAURDKFFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF4N2O2S/c1-23(12-25,14-32)13-31-11-15(10-30-34(33)16-6-7-16)18-8-21(26)19(9-22(18)31)17-4-2-3-5-20(17)24(27,28)29/h2-5,8-9,11,16,30,32H,6-7,10,12-14H2,1H3.
What are the key properties of N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide?
N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide has a molecular weight of 516.99 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methyl]cyclopropanesulfinamide is sourced from PubChem (CID 166911539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).