(2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C17H12ClF3N2O4S2 — CID 23399162

About (2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

(2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 23399162) has the molecular formula C17H12ClF3N2O4S2 and a molecular weight of 464.87 g/mol. Its IUPAC name is (2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
• PubChem CID: 23399162
• Molecular Formula: C17H12ClF3N2O4S2
• Molecular Weight: 464.87 g/mol
• Exact Mass: 463.99
• IUPAC Name: (2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
• SMILES: C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2nc3ccccc3s2)cc1Cl)C(F)(F)F
• InChI: InChI=1S/C17H12ClF3N2O4S2/c1-16(25,17(19,20)21)14(24)22-11-7-6-9(8-10(11)18)29(26,27)15-23-12-4-2-3-5-13(12)28-15/h2-8,25H,1H3,(H,22,24)/t16-/m1/s1
• InChIKey: QORCWHGXHOUPRW-MRXNPFEDSA-N
• XLogP: 4.03
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.87
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?

The IUPAC name of (2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 23399162) is (2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for (2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?

The canonical SMILES for (2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2nc3ccccc3s2)cc1Cl)C(F)(F)F.

What is the InChIKey of (2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?

The InChIKey is QORCWHGXHOUPRW-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H12ClF3N2O4S2/c1-16(25,17(19,20)21)14(24)22-11-7-6-9(8-10(11)18)29(26,27)15-23-12-4-2-3-5-13(12)28-15/h2-8,25H,1H3,(H,22,24)/t16-/m1/s1.

What are the key properties of (2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?

(2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 464.87 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-(1,3-benzothiazol-2-ylsulfonyl)-2-chlorophenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 23399162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).