[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C24H31ClF3N5O6S — CID 122614746

About [(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122614746) has the molecular formula C24H31ClF3N5O6S and a molecular weight of 610.06 g/mol. Its IUPAC name is [(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 122614746
• Molecular Formula: C24H31ClF3N5O6S
• Molecular Weight: 610.06 g/mol
• Exact Mass: 609.16
• IUPAC Name: [(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](CC(C)(C)NC(C)=O)Oc3ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc32)c(Cl)n1
• InChI: InChI=1S/C24H31ClF3N5O6S/c1-7-31-13-19(20(25)30-31)40(37,38)32-12-16(11-22(3,4)29-14(2)34)39-18-9-8-15(10-17(18)32)33(21(35)36)23(5,6)24(26,27)28/h8-10,13,16H,7,11-12H2,1-6H3,(H,29,34)(H,35,36)/t16-/m0/s1
• InChIKey: PRUOBXXYJUDFPC-INIZCTEOSA-N
• XLogP: 4.64
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.06
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122614746) is [(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CCn1cc(S(=O)(=O)N2C[C@H](CC(C)(C)NC(C)=O)Oc3ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc32)c(Cl)n1.

What is the InChIKey of [(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is PRUOBXXYJUDFPC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31ClF3N5O6S/c1-7-31-13-19(20(25)30-31)40(37,38)32-12-16(11-22(3,4)29-14(2)34)39-18-9-8-15(10-17(18)32)33(21(35)36)23(5,6)24(26,27)28/h8-10,13,16H,7,11-12H2,1-6H3,(H,29,34)(H,35,36)/t16-/m0/s1.

What are the key properties of [(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 610.06 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(2-acetamido-2-methylpropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122614746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).