N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide

C27H20Cl2N4O4S2 — CID 43995142

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43995142) has the molecular formula C27H20Cl2N4O4S2 and a molecular weight of 599.52 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43995142
• Molecular Formula: C27H20Cl2N4O4S2
• Molecular Weight: 599.52 g/mol
• Exact Mass: 598.03
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)nc12
• InChI: InChI=1S/C27H20Cl2N4O4S2/c1-37-23-12-11-22(29)25-24(23)31-27(38-25)33(16-17-4-3-13-30-15-17)26(34)18-5-2-6-20(14-18)32-39(35,36)21-9-7-19(28)8-10-21/h2-15,32H,16H2,1H3
• InChIKey: FIYPUNJNVRSKLV-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.52
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 43995142) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)nc12.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is FIYPUNJNVRSKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N4O4S2/c1-37-23-12-11-22(29)25-24(23)31-27(38-25)33(16-17-4-3-13-30-15-17)26(34)18-5-2-6-20(14-18)32-39(35,36)21-9-7-19(28)8-10-21/h2-15,32H,16H2,1H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 599.52 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43995142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).