4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H14Cl2FN5O3S2 — CID 46841082

IUPAC4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNCc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1
InChIInChI=1S/C20H14Cl2FN5O3S2/c21-12-1-2-17(14(6-12)11-3-4-25-13(5-11)9-24)31-18-8-16(23)19(7-15(18)22)33(29,30)28-20-26-10-27-32-20/h1-8,10H,9,24H2,(H,26,27,28)
InChIKeyRLXRGVFOGWUZNE-UHFFFAOYSA-N
MW526.40 g/mol
LogP5.10
Rot. Bonds7

About 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 46841082) has the molecular formula C20H14Cl2FN5O3S2 and a molecular weight of 526.40 g/mol. Its IUPAC name is 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID46841082
Molecular FormulaC20H14Cl2FN5O3S2
Molecular Weight526.40 g/mol
Exact Mass524.99
IUPAC Name4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESNCc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1
InChIInChI=1S/C20H14Cl2FN5O3S2/c21-12-1-2-17(14(6-12)11-3-4-25-13(5-11)9-24)31-18-8-16(23)19(7-15(18)22)33(29,30)28-20-26-10-27-32-20/h1-8,10H,9,24H2,(H,26,27,28)
InChIKeyRLXRGVFOGWUZNE-UHFFFAOYSA-N
XLogP5.10
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.40
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-(2-aminopyridin-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716314
4-[2-(2-aminopyridin-4-yl)-4-chlorophenoxy]-2,5-difluoro-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46840818
4-[2-(2-aminopyridin-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 46841500
5-chloro-4-[4-chloro-2-(1-methyl-1H-pyrazol-5-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 46841501
4-[2-(2-aminopyridin-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-1,3,4-thiadiazol-2-ylbenzenesulfonamide
CID 46841502
4-{4-Chloro-2-[2-(dimethylamino)pyridin-4-yl]phenoxy}-3-cyano-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841786
4-{2-[2-(Azetidin-1-ylmethyl)pyridin-4-yl]-4-chlorophenoxy}-2,5-difluoro-N-1,3-thiazol-4-ylbenzenesulfonamide
CID 46841935
4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558468
4-[2-(6-amino-3-pyridinyl)-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716267
4-[2-[6-(azetidine-1-carbonyl)-2-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716291
4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716293
4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716313

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 46841082) is 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is NCc1cc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)ccn1.
What is the InChIKey of 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is RLXRGVFOGWUZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN5O3S2/c21-12-1-2-17(14(6-12)11-3-4-25-13(5-11)9-24)31-18-8-16(23)19(7-15(18)22)33(29,30)28-20-26-10-27-32-20/h1-8,10H,9,24H2,(H,26,27,28).
What are the key properties of 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 526.40 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(aminomethyl)-4-pyridinyl]-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 46841082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).