N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide

C28H25F5N2O4S — CID 145207389

About N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide

N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide (PubChem CID 145207389) has the molecular formula C28H25F5N2O4S and a molecular weight of 580.58 g/mol. Its IUPAC name is N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide
• PubChem CID: 145207389
• Molecular Formula: C28H25F5N2O4S
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.15
• IUPAC Name: N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide
• SMILES: CC(=O)NC1CC([C@@]2(C)CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)ccc4F)ccc3O2)C1
• InChI: InChI=1S/C28H25F5N2O4S/c1-16(36)34-21-11-19(12-21)27(2)15-35(40(37,38)22-5-3-4-18(13-22)28(31,32)33)25-10-17(6-9-26(25)39-27)23-14-20(29)7-8-24(23)30/h3-10,13-14,19,21H,11-12,15H2,1-2H3,(H,34,36)/t19?,21?,27-/m1/s1
• InChIKey: LNGWURKSUYCLRQ-IOAASBHNSA-N
• XLogP: 5.91
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide?

The IUPAC name of N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide (CID 145207389) is N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide.

What is the SMILES notation for N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide?

The canonical SMILES for N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide is CC(=O)NC1CC([C@@]2(C)CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)ccc4F)ccc3O2)C1.

What is the InChIKey of N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide?

The InChIKey is LNGWURKSUYCLRQ-IOAASBHNSA-N. The full InChI is InChI=1S/C28H25F5N2O4S/c1-16(36)34-21-11-19(12-21)27(2)15-35(40(37,38)22-5-3-4-18(13-22)28(31,32)33)25-10-17(6-9-26(25)39-27)23-14-20(29)7-8-24(23)30/h3-10,13-14,19,21H,11-12,15H2,1-2H3,(H,34,36)/t19?,21?,27-/m1/s1.

What are the key properties of N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide?

N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide has a molecular weight of 580.58 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S)-6-(2,5-difluorophenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-3H-1,4-benzoxazin-2-yl]cyclobutyl]acetamide is sourced from PubChem (CID 145207389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).