3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide

C21H18N2O3S2 — CID 46392639

IUPAC3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C21H18N2O3S2/c1-14-6-11-19-20(12-14)27-21(22-19)15-7-9-16(10-8-15)23-28(24,25)18-5-3-4-17(13-18)26-2/h3-13,23H,1-2H3
InChIKeyCHZUCJLNWGCKFH-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.08
Rot. Bonds5

About 3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide

3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide (PubChem CID 46392639) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
PubChem CID46392639
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C21H18N2O3S2/c1-14-6-11-19-20(12-14)27-21(22-19)15-7-9-16(10-8-15)23-28(24,25)18-5-3-4-17(13-18)26-2/h3-13,23H,1-2H3
InChIKeyCHZUCJLNWGCKFH-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

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Related Compounds

3,4-dimethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 2821932
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 46392642
2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 46392689
4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 46392649
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
4-methoxy-2,3,6-trimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 3797487
N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide
CID 164804574
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid
CID 58937151
3-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 889782
3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide
CID 17226192

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide (CID 46392639) is 3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide is COc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1.
What is the InChIKey of 3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
The InChIKey is CHZUCJLNWGCKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-14-6-11-19-20(12-14)27-21(22-19)15-7-9-16(10-8-15)23-28(24,25)18-5-3-4-17(13-18)26-2/h3-13,23H,1-2H3.
What are the key properties of 3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide?
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide 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 3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 46392639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).