4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H12ClF4N5O3S2 — CID 71716314

IUPAC4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNc1cc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1
InChIInChI=1S/C20H12ClF4N5O3S2/c21-13-7-17(35(31,32)30-19-28-9-29-34-19)14(22)8-16(13)33-15-2-1-11(20(23,24)25)6-12(15)10-3-4-27-18(26)5-10/h1-9H,(H2,26,27)(H,28,29,30)
InChIKeyLDTZXLNGNKBBHV-UHFFFAOYSA-N
MW545.93 g/mol
LogP5.59
Rot. Bonds6

About 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716314) has the molecular formula C20H12ClF4N5O3S2 and a molecular weight of 545.93 g/mol. Its IUPAC name is 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716314
Molecular FormulaC20H12ClF4N5O3S2
Molecular Weight545.93 g/mol
Exact Mass545.00
IUPAC Name4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNc1cc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1
InChIInChI=1S/C20H12ClF4N5O3S2/c21-13-7-17(35(31,32)30-19-28-9-29-34-19)14(22)8-16(13)33-15-2-1-11(20(23,24)25)6-12(15)10-3-4-27-18(26)5-10/h1-9H,(H2,26,27)(H,28,29,30)
InChIKeyLDTZXLNGNKBBHV-UHFFFAOYSA-N
XLogP5.59
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.93
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-(2-aminopyridin-4-yl)-4-chlorophenoxy]-2,5-difluoro-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46840818
4-{2-[2-(aminomethyl)pyridin-4-yl]-4-chlorophenoxy}-5-chloro-2-fluoro-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841082
5-chloro-2-fluoro-N-(5-fluoropyridin-2-yl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 46841214
4-[2-(2-aminopyridin-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 46841500
4-[2-(2-aminopyridin-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-1,3,4-thiadiazol-2-ylbenzenesulfonamide
CID 46841502
4-{4-Chloro-2-[2-(dimethylamino)pyridin-4-yl]phenoxy}-3-cyano-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841786
4-[2-(6-amino-3-pyridinyl)-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716267
4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716293
4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716313
5-chloro-4-[2-(5-cyanopyridin-3-yl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716815
4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71716859
3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716887

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716314) is 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Nc1cc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1.
What is the InChIKey of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is LDTZXLNGNKBBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N5O3S2/c21-13-7-17(35(31,32)30-19-28-9-29-34-19)14(22)8-16(13)33-15-2-1-11(20(23,24)25)6-12(15)10-3-4-27-18(26)5-10/h1-9H,(H2,26,27)(H,28,29,30).
What are the key properties of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 545.93 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).