methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate

C26H29ClFNO8S — CID 149417543

IUPACmethyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C26H29ClFNO8S/c1-26(2,3)37-25(32)13-16-8-11-22-20(12-16)29(38(33,34)17-9-10-19(28)18(27)14-17)15-23(36-22)21(30)6-5-7-24(31)35-4/h8-12,14,23H,5-7,13,15H2,1-4H3/t23-/m1/s1
InChIKeyYSMDXYIXLKFJDK-HSZRJFAPSA-N
MW570.04 g/mol
LogP4.23
Rot. Bonds9

About methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate

methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate (PubChem CID 149417543) has the molecular formula C26H29ClFNO8S and a molecular weight of 570.04 g/mol. Its IUPAC name is methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate
PubChem CID149417543
Molecular FormulaC26H29ClFNO8S
Molecular Weight570.04 g/mol
Exact Mass569.13
IUPAC Namemethyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C26H29ClFNO8S/c1-26(2,3)37-25(32)13-16-8-11-22-20(12-16)29(38(33,34)17-9-10-19(28)18(27)14-17)15-23(36-22)21(30)6-5-7-24(31)35-4/h8-12,14,23H,5-7,13,15H2,1-4H3/t23-/m1/s1
InChIKeyYSMDXYIXLKFJDK-HSZRJFAPSA-N
XLogP4.23
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.04
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate with MolForge

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Related Compounds

tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159480022
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2R)-4-oxopentan-2-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 161258070
tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159402106
3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 147421228
2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 118187318
1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid
CID 157441684
tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 153258678
4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46633632
tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 147925765
tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159965893
ethyl (2S)-6-(2-methoxy-2-oxoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 1485742
tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159941470

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate (CID 149417543) is methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate is COC(=O)CCCC(=O)[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate?
The InChIKey is YSMDXYIXLKFJDK-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29ClFNO8S/c1-26(2,3)37-25(32)13-16-8-11-22-20(12-16)29(38(33,34)17-9-10-19(28)18(27)14-17)15-23(36-22)21(30)6-5-7-24(31)35-4/h8-12,14,23H,5-7,13,15H2,1-4H3/t23-/m1/s1.
What are the key properties of methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate?
methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate has a molecular weight of 570.04 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate is sourced from PubChem (CID 149417543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).