4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide

C17H17BrClN3O2S2 — CID 20527344

IUPAC4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide
SMILESBr.CNS(=O)(=O)c1ccc(Cl)c(-c2cs/c(=N\c3ccccc3)n2C)c1
InChIInChI=1S/C17H16ClN3O2S2.BrH/c1-19-25(22,23)13-8-9-15(18)14(10-13)16-11-24-17(21(16)2)20-12-6-4-3-5-7-12;/h3-11,19H,1-2H3;1H/b20-17-;
InChIKeyOHKNVJIHERJQTG-BZHDPTRRSA-N
MW474.83 g/mol
LogP4.13
Rot. Bonds4

About 4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide

4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide (PubChem CID 20527344) has the molecular formula C17H17BrClN3O2S2 and a molecular weight of 474.83 g/mol. Its IUPAC name is 4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide
PubChem CID20527344
Molecular FormulaC17H17BrClN3O2S2
Molecular Weight474.83 g/mol
Exact Mass472.96
IUPAC Name4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide
SMILESBr.CNS(=O)(=O)c1ccc(Cl)c(-c2cs/c(=N\c3ccccc3)n2C)c1
InChIInChI=1S/C17H16ClN3O2S2.BrH/c1-19-25(22,23)13-8-9-15(18)14(10-13)16-11-24-17(21(16)2)20-12-6-4-3-5-7-12;/h3-11,19H,1-2H3;1H/b20-17-;
InChIKeyOHKNVJIHERJQTG-BZHDPTRRSA-N
XLogP4.13
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
CID 20527474
2-chloro-N-ethyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide
CID 20527108
4-bromo-3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
CID 20527160
3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine
CID 122373825
2-chloro-N,N-diethyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide
CID 20527217
3-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,4-trimethylbenzenesulfonamide
CID 20527113
N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride
CID 20527297
4-[4-chloro-3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-methyl-N-phenyl-1,3-thiazol-2-imine
CID 20527310
4-chloro-N,3-dimethylbenzenesulfonamide
CID 50876568
2-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride
CID 20527375
4-chloro-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 53098108
2-chloro-5-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride
CID 20527298

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide?
The IUPAC name of 4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide (CID 20527344) is 4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide.
What is the SMILES notation for 4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide?
The canonical SMILES for 4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide is Br.CNS(=O)(=O)c1ccc(Cl)c(-c2cs/c(=N\c3ccccc3)n2C)c1.
What is the InChIKey of 4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide?
The InChIKey is OHKNVJIHERJQTG-BZHDPTRRSA-N. The full InChI is InChI=1S/C17H16ClN3O2S2.BrH/c1-19-25(22,23)13-8-9-15(18)14(10-13)16-11-24-17(21(16)2)20-12-6-4-3-5-7-12;/h3-11,19H,1-2H3;1H/b20-17-;.
What are the key properties of 4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide?
4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide has a molecular weight of 474.83 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-3-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrobromide is sourced from PubChem (CID 20527344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).