4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide

C21H26BrN3O2S2 — CID 2837334

IUPAC4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide
SMILESBr.CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C21H25N3O2S2.BrH/c1-5-24(6-2)28(25,26)19-11-8-17(9-12-19)20-14-27-21(23-20)22-18-10-7-15(3)16(4)13-18;/h7-14H,5-6H2,1-4H3,(H,22,23);1H
InChIKeyBXKPADFLSVTXRU-UHFFFAOYSA-N
MW496.50 g/mol
LogP5.78
Rot. Bonds7

About 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide

4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide (PubChem CID 2837334) has the molecular formula C21H26BrN3O2S2 and a molecular weight of 496.50 g/mol. Its IUPAC name is 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide
PubChem CID2837334
Molecular FormulaC21H26BrN3O2S2
Molecular Weight496.50 g/mol
Exact Mass495.06
IUPAC Name4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide
SMILESBr.CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C21H25N3O2S2.BrH/c1-5-24(6-2)28(25,26)19-11-8-17(9-12-19)20-14-27-21(23-20)22-18-10-7-15(3)16(4)13-18;/h7-14H,5-6H2,1-4H3,(H,22,23);1H
InChIKeyBXKPADFLSVTXRU-UHFFFAOYSA-N
XLogP5.78
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide?
The IUPAC name of 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide (CID 2837334) is 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide.
What is the SMILES notation for 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide?
The canonical SMILES for 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide is Br.CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(C)c(C)c3)n2)cc1.
What is the InChIKey of 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide?
The InChIKey is BXKPADFLSVTXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2.BrH/c1-5-24(6-2)28(25,26)19-11-8-17(9-12-19)20-14-27-21(23-20)22-18-10-7-15(3)16(4)13-18;/h7-14H,5-6H2,1-4H3,(H,22,23);1H.
What are the key properties of 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide?
4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide has a molecular weight of 496.50 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide is sourced from PubChem (CID 2837334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).