5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H10ClF4N5O3S2 — CID 71716815

IUPAC5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cncc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c1
InChIInChI=1S/C21H10ClF4N5O3S2/c22-15-5-19(36(32,33)31-20-29-10-30-35-20)16(23)6-18(15)34-17-2-1-13(21(24,25)26)4-14(17)12-3-11(7-27)8-28-9-12/h1-6,8-10H,(H,29,30,31)
InChIKeyBIZLHSRXDPDCAL-UHFFFAOYSA-N
MW555.92 g/mol
LogP5.88
Rot. Bonds6

About 5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716815) has the molecular formula C21H10ClF4N5O3S2 and a molecular weight of 555.92 g/mol. Its IUPAC name is 5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716815
Molecular FormulaC21H10ClF4N5O3S2
Molecular Weight555.92 g/mol
Exact Mass554.98
IUPAC Name5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cncc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c1
InChIInChI=1S/C21H10ClF4N5O3S2/c22-15-5-19(36(32,33)31-20-29-10-30-35-20)16(23)6-18(15)34-17-2-1-13(21(24,25)26)4-14(17)12-3-11(7-27)8-28-9-12/h1-6,8-10H,(H,29,30,31)
InChIKeyBIZLHSRXDPDCAL-UHFFFAOYSA-N
XLogP5.88
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.92
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716815) is 5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cncc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c1.
What is the InChIKey of 5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is BIZLHSRXDPDCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF4N5O3S2/c22-15-5-19(36(32,33)31-20-29-10-30-35-20)16(23)6-18(15)34-17-2-1-13(21(24,25)26)4-14(17)12-3-11(7-27)8-28-9-12/h1-6,8-10H,(H,29,30,31).
What are the key properties of 5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 555.92 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(5-cyano-3-pyridinyl)-4-(trifluoromethyl)phenoxy]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).