tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C29H34F3N5O6S — CID 122633181

About tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122633181) has the molecular formula C29H34F3N5O6S and a molecular weight of 637.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 122633181
• Molecular Formula: C29H34F3N5O6S
• Molecular Weight: 637.68 g/mol
• Exact Mass: 637.22
• IUPAC Name: tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCn1ncc(CNC(=O)C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(NC(=O)OC(C)(C)C)ccc3O2)c1C
• InChI: InChI=1S/C29H34F3N5O6S/c1-6-36-18(2)19(16-34-36)15-33-26(38)14-22-17-37(44(40,41)23-9-7-8-20(12-23)29(30,31)32)24-13-21(10-11-25(24)42-22)35-27(39)43-28(3,4)5/h7-13,16,22H,6,14-15,17H2,1-5H3,(H,33,38)(H,35,39)/t22-/m0/s1
• InChIKey: JOUFEXPZTNEIPI-QFIPXVFZSA-N
• XLogP: 5.24
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.68
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122633181) is tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1ncc(CNC(=O)C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(NC(=O)OC(C)(C)C)ccc3O2)c1C.

What is the InChIKey of tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is JOUFEXPZTNEIPI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34F3N5O6S/c1-6-36-18(2)19(16-34-36)15-33-26(38)14-22-17-37(44(40,41)23-9-7-8-20(12-23)29(30,31)32)24-13-21(10-11-25(24)42-22)35-27(39)43-28(3,4)5/h7-13,16,22H,6,14-15,17H2,1-5H3,(H,33,38)(H,35,39)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 637.68 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[2-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122633181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).