N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide

C19H24BrF3N2O2S — CID 170347901

IUPACN-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
SMILESCc1cc2c([C@H](NS(=O)(=O)C3CC3)C(F)(F)F)cn(CC(C)(C)C)c2cc1Br
InChIInChI=1S/C19H24BrF3N2O2S/c1-11-7-13-14(9-25(10-18(2,3)4)16(13)8-15(11)20)17(19(21,22)23)24-28(26,27)12-5-6-12/h7-9,12,17,24H,5-6,10H2,1-4H3/t17-/m0/s1
InChIKeyWYRWXBXBWILIPA-KRWDZBQOSA-N
MW481.38 g/mol
LogP5.44
Rot. Bonds5

About N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide

N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide (PubChem CID 170347901) has the molecular formula C19H24BrF3N2O2S and a molecular weight of 481.38 g/mol. Its IUPAC name is N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
PubChem CID170347901
Molecular FormulaC19H24BrF3N2O2S
Molecular Weight481.38 g/mol
Exact Mass480.07
IUPAC NameN-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
SMILESCc1cc2c([C@H](NS(=O)(=O)C3CC3)C(F)(F)F)cn(CC(C)(C)C)c2cc1Br
InChIInChI=1S/C19H24BrF3N2O2S/c1-11-7-13-14(9-25(10-18(2,3)4)16(13)8-15(11)20)17(19(21,22)23)24-28(26,27)12-5-6-12/h7-9,12,17,24H,5-6,10H2,1-4H3/t17-/m0/s1
InChIKeyWYRWXBXBWILIPA-KRWDZBQOSA-N
XLogP5.44
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide?
The IUPAC name of N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide (CID 170347901) is N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide?
The canonical SMILES for N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide is Cc1cc2c([C@H](NS(=O)(=O)C3CC3)C(F)(F)F)cn(CC(C)(C)C)c2cc1Br.
What is the InChIKey of N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide?
The InChIKey is WYRWXBXBWILIPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24BrF3N2O2S/c1-11-7-13-14(9-25(10-18(2,3)4)16(13)8-15(11)20)17(19(21,22)23)24-28(26,27)12-5-6-12/h7-9,12,17,24H,5-6,10H2,1-4H3/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide?
N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide has a molecular weight of 481.38 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-methylindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide is sourced from PubChem (CID 170347901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).