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

C21H14ClN5O3S2 — CID 71718097

IUPAC4-[4-chloro-2-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1cnccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C21H14ClN5O3S2/c1-13-11-24-7-6-17(13)18-9-15(22)2-4-20(18)30-19-5-3-16(8-14(19)10-23)32(28,29)27-21-25-12-26-31-21/h2-9,11-12H,1H3,(H,25,26,27)
InChIKeyPHMJPKNGFFSRAA-UHFFFAOYSA-N
MW483.96 g/mol
LogP5.03
Rot. Bonds6

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

4-[4-chloro-2-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71718097) has the molecular formula C21H14ClN5O3S2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 4-[4-chloro-2-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71718097
Molecular FormulaC21H14ClN5O3S2
Molecular Weight483.96 g/mol
Exact Mass483.02
IUPAC Name4-[4-chloro-2-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCc1cnccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C21H14ClN5O3S2/c1-13-11-24-7-6-17(13)18-9-15(22)2-4-20(18)30-19-5-3-16(8-14(19)10-23)32(28,29)27-21-25-12-26-31-21/h2-9,11-12H,1H3,(H,25,26,27)
InChIKeyPHMJPKNGFFSRAA-UHFFFAOYSA-N
XLogP5.03
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 55.03
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-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71718097) is 4-[4-chloro-2-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cc1cnccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N.
What is the InChIKey of 4-[4-chloro-2-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is PHMJPKNGFFSRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O3S2/c1-13-11-24-7-6-17(13)18-9-15(22)2-4-20(18)30-19-5-3-16(8-14(19)10-23)32(28,29)27-21-25-12-26-31-21/h2-9,11-12H,1H3,(H,25,26,27).
What are the key properties of 4-[4-chloro-2-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-chloro-2-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 483.96 g/mol, XLogP of 5.03, 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-(3-methyl-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71718097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).