4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C22H12ClF2N5O3S2 — CID 71558468

IUPAC4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3nccnc3c2)cc1F
InChIInChI=1S/C22H12ClF2N5O3S2/c23-13-2-4-19(14(8-13)12-1-3-17-18(7-12)27-6-5-26-17)33-20-9-16(25)21(10-15(20)24)35(31,32)30-22-28-11-29-34-22/h1-11H,(H,28,29,30)
InChIKeyOXIKMOBJZKGNHO-UHFFFAOYSA-N
MW531.95 g/mol
LogP5.67
Rot. Bonds6

About 4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71558468) has the molecular formula C22H12ClF2N5O3S2 and a molecular weight of 531.95 g/mol. Its IUPAC name is 4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71558468
Molecular FormulaC22H12ClF2N5O3S2
Molecular Weight531.95 g/mol
Exact Mass531.00
IUPAC Name4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3nccnc3c2)cc1F
InChIInChI=1S/C22H12ClF2N5O3S2/c23-13-2-4-19(14(8-13)12-1-3-17-18(7-12)27-6-5-26-17)33-20-9-16(25)21(10-15(20)24)35(31,32)30-22-28-11-29-34-22/h1-11H,(H,28,29,30)
InChIKeyOXIKMOBJZKGNHO-UHFFFAOYSA-N
XLogP5.67
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.95
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71558468) is 4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3nccnc3c2)cc1F.
What is the InChIKey of 4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is OXIKMOBJZKGNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF2N5O3S2/c23-13-2-4-19(14(8-13)12-1-3-17-18(7-12)27-6-5-26-17)33-20-9-16(25)21(10-15(20)24)35(31,32)30-22-28-11-29-34-22/h1-11H,(H,28,29,30).
What are the key properties of 4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 531.95 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71558468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).