N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine

C12H15BrClF3N2O2S — CID 69233555

IUPACN-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NS(=O)(=O)N[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F
InChIInChI=1S/C12H15BrClF3N2O2S/c1-11(2,3)19-22(20,21)18-10(12(15,16)17)8-5-4-7(13)6-9(8)14/h4-6,10,18-19H,1-3H3/t10-/m0/s1
InChIKeyOTDONJQRKSNPCG-JTQLQIEISA-N
MW423.68 g/mol
LogP3.93
Rot. Bonds4

About N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine

N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine (PubChem CID 69233555) has the molecular formula C12H15BrClF3N2O2S and a molecular weight of 423.68 g/mol. Its IUPAC name is N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine
PubChem CID69233555
Molecular FormulaC12H15BrClF3N2O2S
Molecular Weight423.68 g/mol
Exact Mass421.97
IUPAC NameN-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NS(=O)(=O)N[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F
InChIInChI=1S/C12H15BrClF3N2O2S/c1-11(2,3)19-22(20,21)18-10(12(15,16)17)8-5-4-7(13)6-9(8)14/h4-6,10,18-19H,1-3H3/t10-/m0/s1
InChIKeyOTDONJQRKSNPCG-JTQLQIEISA-N
XLogP3.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.68
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine (CID 69233555) is N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine is CC(C)(C)NS(=O)(=O)N[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine?
The InChIKey is OTDONJQRKSNPCG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrClF3N2O2S/c1-11(2,3)19-22(20,21)18-10(12(15,16)17)8-5-4-7(13)6-9(8)14/h4-6,10,18-19H,1-3H3/t10-/m0/s1.
What are the key properties of N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine?
N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine has a molecular weight of 423.68 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine is sourced from PubChem (CID 69233555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).