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

C24H18ClN5O4S2 — CID 57494826

IUPAC4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(OC2CCC2)c1
InChIInChI=1S/C24H18ClN5O4S2/c25-17-4-6-22(20(12-17)15-8-9-27-23(11-15)33-18-2-1-3-18)34-21-7-5-19(10-16(21)13-26)36(31,32)30-24-28-14-29-35-24/h4-12,14,18H,1-3H2,(H,28,29,30)
InChIKeyHSIVSRGEKQDBLB-UHFFFAOYSA-N
MW540.03 g/mol
LogP5.65
Rot. Bonds8

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

4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 57494826) has the molecular formula C24H18ClN5O4S2 and a molecular weight of 540.03 g/mol. Its IUPAC name is 4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID57494826
Molecular FormulaC24H18ClN5O4S2
Molecular Weight540.03 g/mol
Exact Mass539.05
IUPAC Name4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(OC2CCC2)c1
InChIInChI=1S/C24H18ClN5O4S2/c25-17-4-6-22(20(12-17)15-8-9-27-23(11-15)33-18-2-1-3-18)34-21-7-5-19(10-16(21)13-26)36(31,32)30-24-28-14-29-35-24/h4-12,14,18H,1-3H2,(H,28,29,30)
InChIKeyHSIVSRGEKQDBLB-UHFFFAOYSA-N
XLogP5.65
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.03
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 57494826) is 4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(OC2CCC2)c1.
What is the InChIKey of 4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is HSIVSRGEKQDBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O4S2/c25-17-4-6-22(20(12-17)15-8-9-27-23(11-15)33-18-2-1-3-18)34-21-7-5-19(10-16(21)13-26)36(31,32)30-24-28-14-29-35-24/h4-12,14,18H,1-3H2,(H,28,29,30).
What are the key properties of 4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 540.03 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 57494826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).