4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H19ClF2N4O3S2 — CID 71717491

IUPAC4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN1CCC(c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)CC1
InChIInChI=1S/C20H19ClF2N4O3S2/c1-27-6-4-12(5-7-27)14-8-13(21)2-3-17(14)30-18-9-16(23)19(10-15(18)22)32(28,29)26-20-24-11-25-31-20/h2-3,8-12H,4-7H2,1H3,(H,24,25,26)
InChIKeyPEXSAJQDRXQHJF-UHFFFAOYSA-N
MW500.98 g/mol
LogP4.87
Rot. Bonds6

About 4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71717491) has the molecular formula C20H19ClF2N4O3S2 and a molecular weight of 500.98 g/mol. Its IUPAC name is 4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71717491
Molecular FormulaC20H19ClF2N4O3S2
Molecular Weight500.98 g/mol
Exact Mass500.06
IUPAC Name4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN1CCC(c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)CC1
InChIInChI=1S/C20H19ClF2N4O3S2/c1-27-6-4-12(5-7-27)14-8-13(21)2-3-17(14)30-18-9-16(23)19(10-15(18)22)32(28,29)26-20-24-11-25-31-20/h2-3,8-12H,4-7H2,1H3,(H,24,25,26)
InChIKeyPEXSAJQDRXQHJF-UHFFFAOYSA-N
XLogP4.87
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71717491) is 4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CN1CCC(c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)CC1.
What is the InChIKey of 4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is PEXSAJQDRXQHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O3S2/c1-27-6-4-12(5-7-27)14-8-13(21)2-3-17(14)30-18-9-16(23)19(10-15(18)22)32(28,29)26-20-24-11-25-31-20/h2-3,8-12H,4-7H2,1H3,(H,24,25,26).
What are the key properties of 4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 500.98 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(1-methylpiperidin-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71717491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).