(4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide

C12H14BrClF3NO2S — CID 140531592

IUPAC(4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide
SMILESCC(C)(C[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F)S(N)(=O)=O
InChIInChI=1S/C12H14BrClF3NO2S/c1-11(2,21(18,19)20)6-9(12(15,16)17)8-4-3-7(13)5-10(8)14/h3-5,9H,6H2,1-2H3,(H2,18,19,20)/t9-/m0/s1
InChIKeyTVYKKXKOSDNMTG-VIFPVBQESA-N
MW408.67 g/mol
LogP4.21
Rot. Bonds4

About (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide

(4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide (PubChem CID 140531592) has the molecular formula C12H14BrClF3NO2S and a molecular weight of 408.67 g/mol. Its IUPAC name is (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide.

Molecular Properties

Compound Name(4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide
PubChem CID140531592
Molecular FormulaC12H14BrClF3NO2S
Molecular Weight408.67 g/mol
Exact Mass406.96
IUPAC Name(4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide
SMILESCC(C)(C[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F)S(N)(=O)=O
InChIInChI=1S/C12H14BrClF3NO2S/c1-11(2,21(18,19)20)6-9(12(15,16)17)8-4-3-7(13)5-10(8)14/h3-5,9H,6H2,1-2H3,(H2,18,19,20)/t9-/m0/s1
InChIKeyTVYKKXKOSDNMTG-VIFPVBQESA-N
XLogP4.21
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.67
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide?
The IUPAC name of (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide (CID 140531592) is (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide.
What is the SMILES notation for (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide?
The canonical SMILES for (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide is CC(C)(C[C@@H](c1ccc(Br)cc1Cl)C(F)(F)F)S(N)(=O)=O.
What is the InChIKey of (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide?
The InChIKey is TVYKKXKOSDNMTG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14BrClF3NO2S/c1-11(2,21(18,19)20)6-9(12(15,16)17)8-4-3-7(13)5-10(8)14/h3-5,9H,6H2,1-2H3,(H2,18,19,20)/t9-/m0/s1.
What are the key properties of (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide?
(4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide has a molecular weight of 408.67 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromo-2-chlorophenyl)-5,5,5-trifluoro-2-methylpentane-2-sulfonamide is sourced from PubChem (CID 140531592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).