N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide

C21H18N2O3S2 — CID 8517003

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H18N2O3S2/c1-14-10-11-18(26-2)20(12-14)28(24,25)23-16-7-5-6-15(13-16)21-22-17-8-3-4-9-19(17)27-21/h3-13,23H,1-2H3
InChIKeyDGQNLOYMOZDTHG-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.08
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 8517003) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID8517003
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H18N2O3S2/c1-14-10-11-18(26-2)20(12-14)28(24,25)23-16-7-5-6-15(13-16)21-22-17-8-3-4-9-19(17)27-21/h3-13,23H,1-2H3
InChIKeyDGQNLOYMOZDTHG-UHFFFAOYSA-N
XLogP5.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 108784195
2-methoxy-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 967885
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
CID 1255601
2-methoxy-5-methyl-N-[3-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]benzenesulfonamide
CID 122284192
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 46392597
2-methoxy-5-methyl-N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 16822871
3,4-dimethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 2821932
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 5016157
2-methoxy-5-methyl-N-(2-phenylphenyl)benzenesulfonamide
CID 8514631
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 46381160
2-methoxy-5-methyl-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 30595924
2-methoxy-5-methyl-N-(3-pyrrol-1-ylphenyl)benzenesulfonamide
CID 110726303

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide (CID 8517003) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is DGQNLOYMOZDTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-14-10-11-18(26-2)20(12-14)28(24,25)23-16-7-5-6-15(13-16)21-22-17-8-3-4-9-19(17)27-21/h3-13,23H,1-2H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 410.52 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 8517003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).