(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H27Cl2N3O5S — CID 100531715

About (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100531715) has the molecular formula C28H27Cl2N3O5S and a molecular weight of 588.51 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100531715
• Molecular Formula: C28H27Cl2N3O5S
• Molecular Weight: 588.51 g/mol
• Exact Mass: 587.10
• IUPAC Name: (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C28H27Cl2N3O5S/c1-18(2)31-27(35)24(14-19-8-4-3-5-9-19)32(16-20-12-13-21(29)15-23(20)30)26(34)17-33-28(36)22-10-6-7-11-25(22)39(33,37)38/h3-13,15,18,24H,14,16-17H2,1-2H3,(H,31,35)/t24-/m0/s1
• InChIKey: AJVDFDXOGCGYRM-DEOSSOPVSA-N
• XLogP: 4.30
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100531715) is (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is AJVDFDXOGCGYRM-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27Cl2N3O5S/c1-18(2)31-27(35)24(14-19-8-4-3-5-9-19)32(16-20-12-13-21(29)15-23(20)30)26(34)17-33-28(36)22-10-6-7-11-25(22)39(33,37)38/h3-13,15,18,24H,14,16-17H2,1-2H3,(H,31,35)/t24-/m0/s1.

What are the key properties of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 588.51 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100531715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).