(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide

C26H31F5N2OS — CID 166911102

IUPAC(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)Cn1cc([C@H](N[S@@](=O)C(C)(C)C)C(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C26H31F5N2OS/c1-24(2,3)15-33-14-19(22(23(27)28)32-35(34)25(4,5)6)18-12-11-16(13-21(18)33)17-9-7-8-10-20(17)26(29,30)31/h7-14,22-23,32H,15H2,1-6H3/t22-,35-/m0/s1
InChIKeyJEATXIVNUFDHAN-JBUCUFAESA-N
MW514.60 g/mol
LogP7.73
Rot. Bonds6

About (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 166911102) has the molecular formula C26H31F5N2OS and a molecular weight of 514.60 g/mol. Its IUPAC name is (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
PubChem CID166911102
Molecular FormulaC26H31F5N2OS
Molecular Weight514.60 g/mol
Exact Mass514.21
IUPAC Name(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)Cn1cc([C@H](N[S@@](=O)C(C)(C)C)C(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C26H31F5N2OS/c1-24(2,3)15-33-14-19(22(23(27)28)32-35(34)25(4,5)6)18-12-11-16(13-21(18)33)17-9-7-8-10-20(17)26(29,30)31/h7-14,22-23,32H,15H2,1-6H3/t22-,35-/m0/s1
InChIKeyJEATXIVNUFDHAN-JBUCUFAESA-N
XLogP7.73
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide (CID 166911102) is (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)Cn1cc([C@H](N[S@@](=O)C(C)(C)C)C(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21.
What is the InChIKey of (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is JEATXIVNUFDHAN-JBUCUFAESA-N. The full InChI is InChI=1S/C26H31F5N2OS/c1-24(2,3)15-33-14-19(22(23(27)28)32-35(34)25(4,5)6)18-12-11-16(13-21(18)33)17-9-7-8-10-20(17)26(29,30)31/h7-14,22-23,32H,15H2,1-6H3/t22-,35-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 514.60 g/mol, XLogP of 7.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166911102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).