N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide

C24H22ClN3O4S2 — CID 43994746

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 43994746) has the molecular formula C24H22ClN3O4S2 and a molecular weight of 516.04 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide
• PubChem CID: 43994746
• Molecular Formula: C24H22ClN3O4S2
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.07
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide
• SMILES: COc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)c3cccc(S(=O)(=O)C(C)C)c3)nc12
• InChI: InChI=1S/C24H22ClN3O4S2/c1-15(2)34(30,31)18-6-4-5-17(13-18)23(29)28(14-16-9-11-26-12-10-16)24-27-21-20(32-3)8-7-19(25)22(21)33-24/h4-13,15H,14H2,1-3H3
• InChIKey: ASUVQIFSKDMHMW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 89.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
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-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide (CID 43994746) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide.

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

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide is COc1ccc(Cl)c2sc(N(Cc3ccncc3)C(=O)c3cccc(S(=O)(=O)C(C)C)c3)nc12.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide?

The InChIKey is ASUVQIFSKDMHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S2/c1-15(2)34(30,31)18-6-4-5-17(13-18)23(29)28(14-16-9-11-26-12-10-16)24-27-21-20(32-3)8-7-19(25)22(21)33-24/h4-13,15H,14H2,1-3H3.

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 516.04 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 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-propan-2-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 43994746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).