2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide

C26H30F3N3O6S — CID 135374079

IUPAC2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc2c(c1)NC(=O)C(C)(C)S2(=O)=O)C(CN1CC[C@H](O)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H30F3N3O6S/c1-25(2)24(35)30-20-11-16(7-8-22(20)39(25,36)37)12-23(34)31(3)21(15-32-10-9-18(33)14-32)17-5-4-6-19(13-17)38-26(27,28)29/h4-8,11,13,18,21,33H,9-10,12,14-15H2,1-3H3,(H,30,35)/t18-,21?/m0/s1
InChIKeyLASLJFPBCBLXBK-YMXDCFFPSA-N
MW569.60 g/mol
LogP2.90
Rot. Bonds7

About 2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide

2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide (PubChem CID 135374079) has the molecular formula C26H30F3N3O6S and a molecular weight of 569.60 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide
PubChem CID135374079
Molecular FormulaC26H30F3N3O6S
Molecular Weight569.60 g/mol
Exact Mass569.18
IUPAC Name2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1ccc2c(c1)NC(=O)C(C)(C)S2(=O)=O)C(CN1CC[C@H](O)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H30F3N3O6S/c1-25(2)24(35)30-20-11-16(7-8-22(20)39(25,36)37)12-23(34)31(3)21(15-32-10-9-18(33)14-32)17-5-4-6-19(13-17)38-26(27,28)29/h4-8,11,13,18,21,33H,9-10,12,14-15H2,1-3H3,(H,30,35)/t18-,21?/m0/s1
InChIKeyLASLJFPBCBLXBK-YMXDCFFPSA-N
XLogP2.90
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.60
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide?
The IUPAC name of 2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide (CID 135374079) is 2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide?
The canonical SMILES for 2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide is CN(C(=O)Cc1ccc2c(c1)NC(=O)C(C)(C)S2(=O)=O)C(CN1CC[C@H](O)C1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide?
The InChIKey is LASLJFPBCBLXBK-YMXDCFFPSA-N. The full InChI is InChI=1S/C26H30F3N3O6S/c1-25(2)24(35)30-20-11-16(7-8-22(20)39(25,36)37)12-23(34)31(3)21(15-32-10-9-18(33)14-32)17-5-4-6-19(13-17)38-26(27,28)29/h4-8,11,13,18,21,33H,9-10,12,14-15H2,1-3H3,(H,30,35)/t18-,21?/m0/s1.
What are the key properties of 2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide?
2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide has a molecular weight of 569.60 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-N-methylacetamide is sourced from PubChem (CID 135374079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).