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

C16H16ClF3N4O6S — CID 122614824

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

[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122614824) has the molecular formula C16H16ClF3N4O6S and a molecular weight of 484.84 g/mol. Its IUPAC name is [(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 122614824
• Molecular Formula: C16H16ClF3N4O6S
• Molecular Weight: 484.84 g/mol
• Exact Mass: 484.04
• IUPAC Name: [(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: CCn1cc(S(=O)(=O)N2C[C@@H]([C@H](O)C(F)(F)F)Oc3ccc(NC(=O)O)cc32)c(Cl)n1
• InChI: InChI=1S/C16H16ClF3N4O6S/c1-2-23-7-12(14(17)22-23)31(28,29)24-6-11(13(25)16(18,19)20)30-10-4-3-8(5-9(10)24)21-15(26)27/h3-5,7,11,13,21,25H,2,6H2,1H3,(H,26,27)/t11-,13-/m0/s1
• InChIKey: MYXJNIYLEQQNMD-AAEUAGOBSA-N
• XLogP: 2.53
• TPSA: 133.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.84
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122614824) is [(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

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

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

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

The InChIKey is MYXJNIYLEQQNMD-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H16ClF3N4O6S/c1-2-23-7-12(14(17)22-23)31(28,29)24-6-11(13(25)16(18,19)20)30-10-4-3-8(5-9(10)24)21-15(26)27/h3-5,7,11,13,21,25H,2,6H2,1H3,(H,26,27)/t11-,13-/m0/s1.

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

[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 484.84 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122614824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).