N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide

C17H14BrF6NO3S — CID 164862440

IUPACN-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@H](Cc1cccc(Br)c1)CC(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14BrF6NO3S/c18-12-3-1-2-11(8-12)9-13(10-16(19,20)21)25-29(26,27)15-6-4-14(5-7-15)28-17(22,23)24/h1-8,13,25H,9-10H2/t13-/m1/s1
InChIKeyGIJYXBGZKFDEEF-CYBMUJFWSA-N
MW506.26 g/mol
LogP5.19
Rot. Bonds7

About N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164862440) has the molecular formula C17H14BrF6NO3S and a molecular weight of 506.26 g/mol. Its IUPAC name is N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164862440
Molecular FormulaC17H14BrF6NO3S
Molecular Weight506.26 g/mol
Exact Mass504.98
IUPAC NameN-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@H](Cc1cccc(Br)c1)CC(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14BrF6NO3S/c18-12-3-1-2-11(8-12)9-13(10-16(19,20)21)25-29(26,27)15-6-4-14(5-7-15)28-17(22,23)24/h1-8,13,25H,9-10H2/t13-/m1/s1
InChIKeyGIJYXBGZKFDEEF-CYBMUJFWSA-N
XLogP5.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.26
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164862440) is N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@H](Cc1cccc(Br)c1)CC(F)(F)F)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is GIJYXBGZKFDEEF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H14BrF6NO3S/c18-12-3-1-2-11(8-12)9-13(10-16(19,20)21)25-29(26,27)15-6-4-14(5-7-15)28-17(22,23)24/h1-8,13,25H,9-10H2/t13-/m1/s1.
What are the key properties of N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 506.26 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164862440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).