3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C18H15FN4O4S2 — CID 142788155

IUPAC3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(Cc2c(-c3ncns3)cc(S(N)(=O)=O)c(F)c2C#N)c(OC)c1
InChIInChI=1S/C18H15FN4O4S2/c1-26-11-4-3-10(15(6-11)27-2)5-12-13(18-22-9-23-28-18)7-16(29(21,24)25)17(19)14(12)8-20/h3-4,6-7,9H,5H2,1-2H3,(H2,21,24,25)
InChIKeyIUTGOHJNVVPWDA-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.47
Rot. Bonds6

About 3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 142788155) has the molecular formula C18H15FN4O4S2 and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID142788155
Molecular FormulaC18H15FN4O4S2
Molecular Weight434.47 g/mol
Exact Mass434.05
IUPAC Name3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(Cc2c(-c3ncns3)cc(S(N)(=O)=O)c(F)c2C#N)c(OC)c1
InChIInChI=1S/C18H15FN4O4S2/c1-26-11-4-3-10(15(6-11)27-2)5-12-13(18-22-9-23-28-18)7-16(29(21,24)25)17(19)14(12)8-20/h3-4,6-7,9H,5H2,1-2H3,(H2,21,24,25)
InChIKeyIUTGOHJNVVPWDA-UHFFFAOYSA-N
XLogP2.47
TPSA128.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 142788155) is 3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is COc1ccc(Cc2c(-c3ncns3)cc(S(N)(=O)=O)c(F)c2C#N)c(OC)c1.
What is the InChIKey of 3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is IUTGOHJNVVPWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O4S2/c1-26-11-4-3-10(15(6-11)27-2)5-12-13(18-22-9-23-28-18)7-16(29(21,24)25)17(19)14(12)8-20/h3-4,6-7,9H,5H2,1-2H3,(H2,21,24,25).
What are the key properties of 3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 434.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-5-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 142788155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).