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

C21H25N3O2S2 — CID 2297659

IUPAC4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C21H25N3O2S2/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)
InChIKeyCFAYJTHICHSZHC-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.20
Rot. Bonds7

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

4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 2297659) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
PubChem CID2297659
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C21H25N3O2S2/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)
InChIKeyCFAYJTHICHSZHC-UHFFFAOYSA-N
XLogP5.20
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.20
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?
The IUPAC name of 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (CID 2297659) is 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide is 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?
The InChIKey is CFAYJTHICHSZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/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).
What are the key properties of 4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 415.58 g/mol, XLogP of 5.20, 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 is sourced from PubChem (CID 2297659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).