(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

C20H28F4N2OS — CID 166912188

IUPAC(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc2c(cc1F)c([C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)cn2CC(C)(C)C
InChIInChI=1S/C20H28F4N2OS/c1-12-8-16-13(9-15(12)21)14(10-26(16)11-18(2,3)4)17(20(22,23)24)25-28(27)19(5,6)7/h8-10,17,25H,11H2,1-7H3/t17-,28-/m0/s1
InChIKeyCQQDAHYHIAWFKP-HPGBDJQBSA-N
MW420.52 g/mol
LogP5.79
Rot. Bonds4

About (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 166912188) has the molecular formula C20H28F4N2OS and a molecular weight of 420.52 g/mol. Its IUPAC name is (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
PubChem CID166912188
Molecular FormulaC20H28F4N2OS
Molecular Weight420.52 g/mol
Exact Mass420.19
IUPAC Name(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc2c(cc1F)c([C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)cn2CC(C)(C)C
InChIInChI=1S/C20H28F4N2OS/c1-12-8-16-13(9-15(12)21)14(10-26(16)11-18(2,3)4)17(20(22,23)24)25-28(27)19(5,6)7/h8-10,17,25H,11H2,1-7H3/t17-,28-/m0/s1
InChIKeyCQQDAHYHIAWFKP-HPGBDJQBSA-N
XLogP5.79
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.79
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)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (CID 166912188) is (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is Cc1cc2c(cc1F)c([C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)cn2CC(C)(C)C.
What is the InChIKey of (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is CQQDAHYHIAWFKP-HPGBDJQBSA-N. The full InChI is InChI=1S/C20H28F4N2OS/c1-12-8-16-13(9-15(12)21)14(10-26(16)11-18(2,3)4)17(20(22,23)24)25-28(27)19(5,6)7/h8-10,17,25H,11H2,1-7H3/t17-,28-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 420.52 g/mol, XLogP of 5.79, 4 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)-5-fluoro-6-methylindol-3-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166912188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).