N-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide

C12H8BrF3N2O3S — CID 11749849

IUPACN-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccncc1Oc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H8BrF3N2O3S/c13-8-1-3-9(4-2-8)21-11-7-17-6-5-10(11)18-22(19,20)12(14,15)16/h1-7H,(H,17,18)
InChIKeyPNIIWQXKUNOIFW-UHFFFAOYSA-N
MW397.17 g/mol
LogP3.90
Rot. Bonds4

About N-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide

N-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 11749849) has the molecular formula C12H8BrF3N2O3S and a molecular weight of 397.17 g/mol. Its IUPAC name is N-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID11749849
Molecular FormulaC12H8BrF3N2O3S
Molecular Weight397.17 g/mol
Exact Mass395.94
IUPAC NameN-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccncc1Oc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H8BrF3N2O3S/c13-8-1-3-9(4-2-8)21-11-7-17-6-5-10(11)18-22(19,20)12(14,15)16/h1-7H,(H,17,18)
InChIKeyPNIIWQXKUNOIFW-UHFFFAOYSA-N
XLogP3.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-phenoxy-4-pyridinyl)trifluoromethanesulfonamide
CID 9858164
3-(4-Bromophenoxy)-pyridine
CID 12673495
N-(3-phenoxypyridin-4-yl)methanesulfonamide
CID 10244543
N-(3-phenoxy-4-pyridinyl)ethanesulfonamide
CID 11150126
N-[3-(4-chlorophenoxy)-4-pyridinyl]trifluoromethanesulfonamide
CID 11772569
N-[3-(4-methoxyphenoxy)-4-pyridinyl]trifluoromethanesulfonamide
CID 11256540
N-[3-(2-chlorophenoxy)-4-pyridinyl]trifluoromethanesulfonamide
CID 11462316
2-(4-bromophenoxy)-N-pyridin-4-ylacetamide
CID 748737
N-[3-(3-chlorophenoxy)-4-pyridinyl]trifluoromethanesulfonamide
CID 11291135
N-(3-phenoxy-4-pyridinyl)propanesulfonamide
CID 11277773
N-[3-(4-methoxyphenoxy)-4-pyridinyl]methanesulfonamide
CID 10708915
N-[3-(4-bromophenoxy)pyridin-4-yl]methanesulfonamide
CID 11152069

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide (CID 11749849) is N-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(Nc1ccncc1Oc1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of N-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is PNIIWQXKUNOIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O3S/c13-8-1-3-9(4-2-8)21-11-7-17-6-5-10(11)18-22(19,20)12(14,15)16/h1-7H,(H,17,18).
What are the key properties of N-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 397.17 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 11749849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).