[(2S)-2-[(1-carbamoylcyclopropyl)methyl]-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

C23H27ClF3N5O6S — CID 118163466

About [(2S)-2-[(1-carbamoylcyclopropyl)methyl]-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-[(1-carbamoylcyclopropyl)methyl]-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 118163466) has the molecular formula C23H27ClF3N5O6S and a molecular weight of 594.01 g/mol. Its IUPAC name is [(2S)-2-[(1-carbamoylcyclopropyl)methyl]-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-[(1-carbamoylcyclopropyl)methyl]-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: 118163466
• Molecular Formula: C23H27ClF3N5O6S
• Molecular Weight: 594.01 g/mol
• Exact Mass: 593.13
• IUPAC Name: [(2S)-2-[(1-carbamoylcyclopropyl)methyl]-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](CC3(C(N)=O)CC3)Oc3ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc32)c(Cl)n1
• InChI: InChI=1S/C23H27ClF3N5O6S/c1-4-30-12-17(18(24)29-30)39(36,37)31-11-14(10-22(7-8-22)19(28)33)38-16-6-5-13(9-15(16)31)32(20(34)35)21(2,3)23(25,26)27/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3,(H2,28,33)(H,34,35)/t14-/m0/s1
• InChIKey: YRNXFMHODJWOID-AWEZNQCLSA-N
• XLogP: 3.99
• TPSA: 148.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.01
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1-carbamoylcyclopropyl)methyl]-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-[(1-carbamoylcyclopropyl)methyl]-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 118163466) is [(2S)-2-[(1-carbamoylcyclopropyl)methyl]-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-[(1-carbamoylcyclopropyl)methyl]-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-[(1-carbamoylcyclopropyl)methyl]-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](CC3(C(N)=O)CC3)Oc3ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc32)c(Cl)n1.

What is the InChIKey of [(2S)-2-[(1-carbamoylcyclopropyl)methyl]-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 YRNXFMHODJWOID-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27ClF3N5O6S/c1-4-30-12-17(18(24)29-30)39(36,37)31-11-14(10-22(7-8-22)19(28)33)38-16-6-5-13(9-15(16)31)32(20(34)35)21(2,3)23(25,26)27/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3,(H2,28,33)(H,34,35)/t14-/m0/s1.

What are the key properties of [(2S)-2-[(1-carbamoylcyclopropyl)methyl]-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-[(1-carbamoylcyclopropyl)methyl]-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 594.01 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(1-carbamoylcyclopropyl)methyl]-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 118163466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).