3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C16H20ClF3N4O4S2 — CID 21081438

IUPAC3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)Cc1nsc(NS(=O)(=O)c2cccc(Cl)c2C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19ClN4O2S2.C2HF3O2/c1-4-19(5-2)9-13-16-14(22-17-13)18-23(20,21)12-8-6-7-11(15)10(12)3;3-2(4,5)1(6)7/h6-8H,4-5,9H2,1-3H3,(H,16,17,18);(H,6,7)
InChIKeyRTJBNUUQXPWKFK-UHFFFAOYSA-N
MW488.94 g/mol
LogP3.78
Rot. Bonds7

About 3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 21081438) has the molecular formula C16H20ClF3N4O4S2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID21081438
Molecular FormulaC16H20ClF3N4O4S2
Molecular Weight488.94 g/mol
Exact Mass488.06
IUPAC Name3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)Cc1nsc(NS(=O)(=O)c2cccc(Cl)c2C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19ClN4O2S2.C2HF3O2/c1-4-19(5-2)9-13-16-14(22-17-13)18-23(20,21)12-8-6-7-11(15)10(12)3;3-2(4,5)1(6)7/h6-8H,4-5,9H2,1-3H3,(H,16,17,18);(H,6,7)
InChIKeyRTJBNUUQXPWKFK-UHFFFAOYSA-N
XLogP3.78
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 21081438) is 3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CCN(CC)Cc1nsc(NS(=O)(=O)c2cccc(Cl)c2C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is RTJBNUUQXPWKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2S2.C2HF3O2/c1-4-19(5-2)9-13-16-14(22-17-13)18-23(20,21)12-8-6-7-11(15)10(12)3;3-2(4,5)1(6)7/h6-8H,4-5,9H2,1-3H3,(H,16,17,18);(H,6,7).
What are the key properties of 3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 488.94 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(diethylaminomethyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21081438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).