3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-cyclopropylpropanoic acid

C24H28ClF3N4O7S — CID 122637913

About 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-cyclopropylpropanoic acid

3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-cyclopropylpropanoic acid (PubChem CID 122637913) has the molecular formula C24H28ClF3N4O7S and a molecular weight of 609.02 g/mol. Its IUPAC name is 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-cyclopropylpropanoic acid
• PubChem CID: 122637913
• Molecular Formula: C24H28ClF3N4O7S
• Molecular Weight: 609.02 g/mol
• Exact Mass: 608.13
• IUPAC Name: 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-cyclopropylpropanoic acid
• SMILES: CCn1cc(S(=O)(=O)N2CC(CC(C(=O)O)C3CC3)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
• InChI: InChI=1S/C24H28ClF3N4O7S/c1-4-31-12-19(20(25)30-31)40(36,37)32-11-15(10-16(21(33)34)13-5-6-13)38-18-8-7-14(9-17(18)32)29-22(35)39-23(2,3)24(26,27)28/h7-9,12-13,15-16H,4-6,10-11H2,1-3H3,(H,29,35)(H,33,34)
• InChIKey: UMOFXGURCZGKME-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.02
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-cyclopropylpropanoic acid (CID 122637913) is 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-cyclopropylpropanoic acid.

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

The canonical SMILES for 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-cyclopropylpropanoic acid is CCn1cc(S(=O)(=O)N2CC(CC(C(=O)O)C3CC3)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1.

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

The InChIKey is UMOFXGURCZGKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N4O7S/c1-4-31-12-19(20(25)30-31)40(36,37)32-11-15(10-16(21(33)34)13-5-6-13)38-18-8-7-14(9-17(18)32)29-22(35)39-23(2,3)24(26,27)28/h7-9,12-13,15-16H,4-6,10-11H2,1-3H3,(H,29,35)(H,33,34).

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

3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-cyclopropylpropanoic acid has a molecular weight of 609.02 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 122637913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).