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

C19H19BrN2O2S2 — CID 118362915

IUPAC4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2csc(-c3cccc(Br)c3)n2)cc1
InChIInChI=1S/C19H19BrN2O2S2/c1-3-22(4-2)26(23,24)17-10-8-14(9-11-17)18-13-25-19(21-18)15-6-5-7-16(20)12-15/h5-13H,3-4H2,1-2H3
InChIKeyNEMBUKNZZIJWMB-UHFFFAOYSA-N
MW451.41 g/mol
LogP5.27
Rot. Bonds6

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

4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 118362915) has the molecular formula C19H19BrN2O2S2 and a molecular weight of 451.41 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
PubChem CID118362915
Molecular FormulaC19H19BrN2O2S2
Molecular Weight451.41 g/mol
Exact Mass450.01
IUPAC Name4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2csc(-c3cccc(Br)c3)n2)cc1
InChIInChI=1S/C19H19BrN2O2S2/c1-3-22(4-2)26(23,24)17-10-8-14(9-11-17)18-13-25-19(21-18)15-6-5-7-16(20)12-15/h5-13H,3-4H2,1-2H3
InChIKeyNEMBUKNZZIJWMB-UHFFFAOYSA-N
XLogP5.27
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-Methylbutyl)-4-(2-Methyl-1,3-Thiazol-4-Yl)benzenesulfonamide
CID 74766015
1-[3-(2-Methyl-thiazol-4-yl)-benzenesulfonyl]-piperidine
CID 943173
1-{[4-(2-Methyl-1,3-thiazol-4-yl)phenyl]sulfonyl}azepane
CID 888109
4-[5-(4-Bromo-phenyl)-2-methyl-thiazol-4-yl]-benzenesulfonamide
CID 44271257
2-(3-Bromophenyl)-4-phenyl-1,3-thiazole
CID 71456084
N,N-diethyl-3-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 829863
N,N-diethyl-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 887333
2-[4-(Phenylsulfonyl)-Phenyl}-thiazole-4-yl-methyl-sulfamide, 2a
CID 57340178
2-[4-(4-Bromophenylsulfonyl)-Phenyl}-thiazole-4-yl-methyl-sulfamide, 2c
CID 57340180
2-[4-(4-Bromophenylsulfonyl)-Phenyl}-thiazole-4-yl-methyl-sulfamate, 3c
CID 57340183
N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide
CID 118362921
2-Methyl-4-{3-[(3-methylpiperidino)sulfonyl]phenyl}-1,3-thiazole
CID 3773079

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (CID 118362915) is 4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2csc(-c3cccc(Br)c3)n2)cc1.
What is the InChIKey of 4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is NEMBUKNZZIJWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S2/c1-3-22(4-2)26(23,24)17-10-8-14(9-11-17)18-13-25-19(21-18)15-6-5-7-16(20)12-15/h5-13H,3-4H2,1-2H3.
What are the key properties of 4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 451.41 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 118362915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).