2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide

C27H22N4O4S2 — CID 100742448

About 2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide

2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 100742448) has the molecular formula C27H22N4O4S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 100742448
• Molecular Formula: C27H22N4O4S2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.11
• IUPAC Name: 2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1
• InChI: InChI=1S/C27H22N4O4S2/c32-26(29-17-20-9-6-14-28-16-20)22-10-4-5-11-23(22)30-37(34,35)21-12-13-24-25(15-21)36-27(33)31(24)18-19-7-2-1-3-8-19/h1-16,30H,17-18H2,(H,29,32)
• InChIKey: NNYZTGVQQFBAFI-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 100742448) is 2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide is O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1.

What is the InChIKey of 2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is NNYZTGVQQFBAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4S2/c32-26(29-17-20-9-6-14-28-16-20)22-10-4-5-11-23(22)30-37(34,35)21-12-13-24-25(15-21)36-27(33)31(24)18-19-7-2-1-3-8-19/h1-16,30H,17-18H2,(H,29,32).

What are the key properties of 2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?

2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 530.63 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 100742448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).