4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide

C17H18BrN3O4S2 — CID 2877730

IUPAC4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide
SMILESBr.COc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1OC
InChIInChI=1S/C17H17N3O4S2.BrH/c1-23-15-8-3-11(9-16(15)24-2)14-10-25-17(20-14)19-12-4-6-13(7-5-12)26(18,21)22;/h3-10H,1-2H3,(H,19,20)(H2,18,21,22);1H
InChIKeyJNSXMVIINSRVNA-UHFFFAOYSA-N
MW472.39 g/mol
LogP3.80
Rot. Bonds6

About 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide

4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide (PubChem CID 2877730) has the molecular formula C17H18BrN3O4S2 and a molecular weight of 472.39 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide
PubChem CID2877730
Molecular FormulaC17H18BrN3O4S2
Molecular Weight472.39 g/mol
Exact Mass470.99
IUPAC Name4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide
SMILESBr.COc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1OC
InChIInChI=1S/C17H17N3O4S2.BrH/c1-23-15-8-3-11(9-16(15)24-2)14-10-25-17(20-14)19-12-4-6-13(7-5-12)26(18,21)22;/h3-10H,1-2H3,(H,19,20)(H2,18,21,22);1H
InChIKeyJNSXMVIINSRVNA-UHFFFAOYSA-N
XLogP3.80
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide?
The IUPAC name of 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide (CID 2877730) is 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide.
What is the SMILES notation for 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide?
The canonical SMILES for 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide is Br.COc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1OC.
What is the InChIKey of 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide?
The InChIKey is JNSXMVIINSRVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2.BrH/c1-23-15-8-3-11(9-16(15)24-2)14-10-25-17(20-14)19-12-4-6-13(7-5-12)26(18,21)22;/h3-10H,1-2H3,(H,19,20)(H2,18,21,22);1H.
What are the key properties of 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide?
4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide has a molecular weight of 472.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide;hydrobromide is sourced from PubChem (CID 2877730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).