4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide

C21H15N5O3S2 — CID 1712

IUPAC4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide
SMILESO=C1N=c2ccc3ncsc3c2=C1CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)
InChIKeyMBXKBJLIESPLIK-UHFFFAOYSA-N
MW449.52 g/mol
LogP1.91
Rot. Bonds6

About 4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide

4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 1712) has the molecular formula C21H15N5O3S2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide
PubChem CID1712
Molecular FormulaC21H15N5O3S2
Molecular Weight449.52 g/mol
Exact Mass449.06
IUPAC Name4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide
SMILESO=C1N=c2ccc3ncsc3c2=C1CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)
InChIKeyMBXKBJLIESPLIK-UHFFFAOYSA-N
XLogP1.91
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide with MolForge

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Related Compounds

4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzenesulfonamide
CID 3120504
2-pyridin-4-ylsulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 2101798
N-[4-({[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]amino}sulfonyl)phenyl]acetamide
CID 3241778
4-[4-oxo-5-(2-pyridinylmethylene)-2-thioxo-1,3-thiazolan-3-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 6364949
N-[4-({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}sulfamoyl)phenyl]acetamide
CID 16832456
N-{[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl}pyridine-3-carboxamide
CID 1937328
N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyridine-4-carboxamide
CID 334157
N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyridine-3-carboxamide
CID 1098727
4-[(4-Pyridin-4-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 704525
2-[(3R)-3-(benzenesulfonamido)piperidin-1-yl]-5-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 76282789
US9868729, Example 137
CID 58014801
2-(methylsulfanyl)-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}pyridine-3-carboxamide
CID 2161638

Frequently Asked Questions

What is the IUPAC name of 4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide (CID 1712) is 4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide is O=C1N=c2ccc3ncsc3c2=C1CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1.
What is the InChIKey of 4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is MBXKBJLIESPLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26).
What are the key properties of 4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide?
4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 449.52 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 1712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).