2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide

C21H24N4O4S2 — CID 100799962

About 2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide

2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide (PubChem CID 100799962) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide
• PubChem CID: 100799962
• Molecular Formula: C21H24N4O4S2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.12
• IUPAC Name: 2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide
• SMILES: CNc1nc(-c2ccc(OC)c(NC(=O)CN(Cc3ccccc3)S(C)(=O)=O)c2)cs1
• InChI: InChI=1S/C21H24N4O4S2/c1-22-21-24-18(14-30-21)16-9-10-19(29-2)17(11-16)23-20(26)13-25(31(3,27)28)12-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3,(H,22,24)(H,23,26)
• InChIKey: DDHOJGCXEQOIRU-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide?

The IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide (CID 100799962) is 2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide.

What is the SMILES notation for 2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide?

The canonical SMILES for 2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide is CNc1nc(-c2ccc(OC)c(NC(=O)CN(Cc3ccccc3)S(C)(=O)=O)c2)cs1.

What is the InChIKey of 2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide?

The InChIKey is DDHOJGCXEQOIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-22-21-24-18(14-30-21)16-9-10-19(29-2)17(11-16)23-20(26)13-25(31(3,27)28)12-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3,(H,22,24)(H,23,26).

What are the key properties of 2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide?

2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide has a molecular weight of 460.58 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 100799962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).