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

C20H12ClF4N5O4S2 — CID 71718737

IUPAC4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethoxy)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNc1cc(-c2cc(OC(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1
InChIInChI=1S/C20H12ClF4N5O4S2/c21-13-7-17(36(31,32)30-19-28-9-29-35-19)14(22)8-16(13)33-15-2-1-11(34-20(23,24)25)6-12(15)10-3-4-27-18(26)5-10/h1-9H,(H2,26,27)(H,28,29,30)
InChIKeyICXJPRZVEDZNDD-UHFFFAOYSA-N
MW561.93 g/mol
LogP5.47
Rot. Bonds7

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

4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethoxy)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71718737) has the molecular formula C20H12ClF4N5O4S2 and a molecular weight of 561.93 g/mol. Its IUPAC name is 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethoxy)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethoxy)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71718737
Molecular FormulaC20H12ClF4N5O4S2
Molecular Weight561.93 g/mol
Exact Mass561.00
IUPAC Name4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethoxy)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNc1cc(-c2cc(OC(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1
InChIInChI=1S/C20H12ClF4N5O4S2/c21-13-7-17(36(31,32)30-19-28-9-29-35-19)14(22)8-16(13)33-15-2-1-11(34-20(23,24)25)6-12(15)10-3-4-27-18(26)5-10/h1-9H,(H2,26,27)(H,28,29,30)
InChIKeyICXJPRZVEDZNDD-UHFFFAOYSA-N
XLogP5.47
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.93
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethoxy)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethoxy)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71718737) is 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethoxy)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-(trifluoromethoxy)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethoxy)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Nc1cc(-c2cc(OC(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1.
What is the InChIKey of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethoxy)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is ICXJPRZVEDZNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N5O4S2/c21-13-7-17(36(31,32)30-19-28-9-29-35-19)14(22)8-16(13)33-15-2-1-11(34-20(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-(trifluoromethoxy)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethoxy)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 561.93 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethoxy)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71718737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).