N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide

C19H22N4O3S2 — CID 21081376

IUPACN-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide
SMILESCCN(CC)Cc1nsc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C19H22N4O3S2/c1-3-23(4-2)14-18-20-19(27-21-18)22-28(24,25)17-12-10-16(11-13-17)26-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,20,21,22)
InChIKeySQQFZIJMVKQPMK-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.97
Rot. Bonds9

About N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide

N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide (PubChem CID 21081376) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide
PubChem CID21081376
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC NameN-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide
SMILESCCN(CC)Cc1nsc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C19H22N4O3S2/c1-3-23(4-2)14-18-20-19(27-21-18)22-28(24,25)17-12-10-16(11-13-17)26-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,20,21,22)
InChIKeySQQFZIJMVKQPMK-UHFFFAOYSA-N
XLogP3.97
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide (CID 21081376) is N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide is CCN(CC)Cc1nsc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide?
The InChIKey is SQQFZIJMVKQPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-3-23(4-2)14-18-20-19(27-21-18)22-28(24,25)17-12-10-16(11-13-17)26-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,20,21,22).
What are the key properties of N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide?
N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide has a molecular weight of 418.54 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 21081376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).