tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H31F2N5O7S — CID 118180740

About tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180740) has the molecular formula C23H31F2N5O7S and a molecular weight of 559.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118180740
• Molecular Formula: C23H31F2N5O7S
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.19
• IUPAC Name: tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C)cc32)c(OCC(F)F)n1
• InChI: InChI=1S/C23H31F2N5O7S/c1-6-29-12-19(21(28-29)35-13-20(24)25)38(33,34)30-11-16(10-26-14(2)31)36-18-8-7-15(9-17(18)30)27-22(32)37-23(3,4)5/h7-9,12,16,20H,6,10-11,13H2,1-5H3,(H,26,31)(H,27,32)/t16-/m0/s1
• InChIKey: NAUIBGRYLFEBMC-INIZCTEOSA-N
• XLogP: 2.99
• TPSA: 141.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180740) is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C)cc32)c(OCC(F)F)n1.

What is the InChIKey of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is NAUIBGRYLFEBMC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31F2N5O7S/c1-6-29-12-19(21(28-29)35-13-20(24)25)38(33,34)30-11-16(10-26-14(2)31)36-18-8-7-15(9-17(18)30)27-22(32)37-23(3,4)5/h7-9,12,16,20H,6,10-11,13H2,1-5H3,(H,26,31)(H,27,32)/t16-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 559.59 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).