4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C20H13ClN6O3S2 — CID 71717442

IUPAC4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1
InChIInChI=1S/C20H13ClN6O3S2/c21-14-1-3-18(16(9-14)12-5-6-24-19(23)8-12)30-17-4-2-15(7-13(17)10-22)32(28,29)27-20-26-25-11-31-20/h1-9,11H,(H2,23,24)(H,26,27)
InChIKeyKGQKVKVVARLWLE-UHFFFAOYSA-N
MW484.95 g/mol
LogP4.30
Rot. Bonds6

About 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 71717442) has the molecular formula C20H13ClN6O3S2 and a molecular weight of 484.95 g/mol. Its IUPAC name is 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID71717442
Molecular FormulaC20H13ClN6O3S2
Molecular Weight484.95 g/mol
Exact Mass484.02
IUPAC Name4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1
InChIInChI=1S/C20H13ClN6O3S2/c21-14-1-3-18(16(9-14)12-5-6-24-19(23)8-12)30-17-4-2-15(7-13(17)10-22)32(28,29)27-20-26-25-11-31-20/h1-9,11H,(H2,23,24)(H,26,27)
InChIKeyKGQKVKVVARLWLE-UHFFFAOYSA-N
XLogP4.30
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 71717442) is 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1.
What is the InChIKey of 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is KGQKVKVVARLWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6O3S2/c21-14-1-3-18(16(9-14)12-5-6-24-19(23)8-12)30-17-4-2-15(7-13(17)10-22)32(28,29)27-20-26-25-11-31-20/h1-9,11H,(H2,23,24)(H,26,27).
What are the key properties of 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 484.95 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-3-cyano-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71717442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).