4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide

C27H20N4O3S2 — CID 45113517

IUPAC4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide
SMILESO=C1c2ccccc2SC(c2c[nH]c3ccccc23)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H20N4O3S2/c32-26-21-8-2-4-10-24(21)35-27(22-17-29-23-9-3-1-7-20(22)23)31(26)18-12-14-19(15-13-18)36(33,34)30-25-11-5-6-16-28-25/h1-17,27,29H,(H,28,30)
InChIKeyWCJIXYBECUTCQM-UHFFFAOYSA-N
MW512.62 g/mol
LogP5.82
Rot. Bonds5

About 4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide

4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 45113517) has the molecular formula C27H20N4O3S2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide
PubChem CID45113517
Molecular FormulaC27H20N4O3S2
Molecular Weight512.62 g/mol
Exact Mass512.10
IUPAC Name4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide
SMILESO=C1c2ccccc2SC(c2c[nH]c3ccccc23)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H20N4O3S2/c32-26-21-8-2-4-10-24(21)35-27(22-17-29-23-9-3-1-7-20(22)23)31(26)18-12-14-19(15-13-18)36(33,34)30-25-11-5-6-16-28-25/h1-17,27,29H,(H,28,30)
InChIKeyWCJIXYBECUTCQM-UHFFFAOYSA-N
XLogP5.82
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide (CID 45113517) is 4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide is O=C1c2ccccc2SC(c2c[nH]c3ccccc23)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1.
What is the InChIKey of 4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is WCJIXYBECUTCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3S2/c32-26-21-8-2-4-10-24(21)35-27(22-17-29-23-9-3-1-7-20(22)23)31(26)18-12-14-19(15-13-18)36(33,34)30-25-11-5-6-16-28-25/h1-17,27,29H,(H,28,30).
What are the key properties of 4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide?
4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 512.62 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-3-yl)-4-oxo-2H-1,3-benzothiazin-3-yl]-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 45113517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).