4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide

C22H21N3O4S2 — CID 70701385

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(C)cccc4s3)cc2)c1O
InChIInChI=1S/C22H21N3O4S2/c1-14-5-3-8-19-20(14)24-22(30-19)25-31(27,28)17-11-9-16(10-12-17)23-13-15-6-4-7-18(29-2)21(15)26/h3-12,23,26H,13H2,1-2H3,(H,24,25)
InChIKeyIIGLEVXEJLIJQV-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.73
Rot. Bonds7

About 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide (PubChem CID 70701385) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide
PubChem CID70701385
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(C)cccc4s3)cc2)c1O
InChIInChI=1S/C22H21N3O4S2/c1-14-5-3-8-19-20(14)24-22(30-19)25-31(27,28)17-11-9-16(10-12-17)23-13-15-6-4-7-18(29-2)21(15)26/h3-12,23,26H,13H2,1-2H3,(H,24,25)
InChIKeyIIGLEVXEJLIJQV-UHFFFAOYSA-N
XLogP4.73
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

Vlx-1005
CID 70701426
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 1079729
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 70701435
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 76317616
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 76321348
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
CID 76321349
N-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
CID 164625207
4-((4-(Benzo[d]thiazol-2-ylamino)piperidin-1-yl)methyl)-2-methoxyphenol
CID 24740638
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
CID 70701416
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 70701434
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 70701440
2-methoxy-6-{(E)-[(6-methoxy-1,3-benzothiazol-2-yl)imino]methyl}phenol
CID 135635904

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide (CID 70701385) is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(C)cccc4s3)cc2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is IIGLEVXEJLIJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-14-5-3-8-19-20(14)24-22(30-19)25-31(27,28)17-11-9-16(10-12-17)23-13-15-6-4-7-18(29-2)21(15)26/h3-12,23,26H,13H2,1-2H3,(H,24,25).
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide?
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 70701385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).