methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate

C21H24BrFN2O7S — CID 177278707

IUPACmethyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate
SMILESCOC(=O)CN(c1c(OCc2ccccc2)ccc(Br)c1F)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24BrFN2O7S/c1-21(2,3)32-20(27)24-33(28,29)25(12-17(26)30-4)19-16(11-10-15(22)18(19)23)31-13-14-8-6-5-7-9-14/h5-11H,12-13H2,1-4H3,(H,24,27)
InChIKeyWPDCUIGOJAFNFK-UHFFFAOYSA-N
MW547.40 g/mol
LogP3.92
Rot. Bonds8

About methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate

methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate (PubChem CID 177278707) has the molecular formula C21H24BrFN2O7S and a molecular weight of 547.40 g/mol. Its IUPAC name is methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate
PubChem CID177278707
Molecular FormulaC21H24BrFN2O7S
Molecular Weight547.40 g/mol
Exact Mass546.05
IUPAC Namemethyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate
SMILESCOC(=O)CN(c1c(OCc2ccccc2)ccc(Br)c1F)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24BrFN2O7S/c1-21(2,3)32-20(27)24-33(28,29)25(12-17(26)30-4)19-16(11-10-15(22)18(19)23)31-13-14-8-6-5-7-9-14/h5-11H,12-13H2,1-4H3,(H,24,27)
InChIKeyWPDCUIGOJAFNFK-UHFFFAOYSA-N
XLogP3.92
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate
CID 155618406
tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate
CID 162756723
methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate
CID 154455920
(2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid
CID 174048853
(3S)-5-fluoro-6-[(2-methoxy-2-oxoethyl)-(prop-2-enoxycarbonylsulfamoyl)amino]-3-(4-methylpentyl)-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 155103390
tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884355
tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate
CID 155618473
tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884458
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate
CID 167655423
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate?
The IUPAC name of methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate (CID 177278707) is methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate.
What is the SMILES notation for methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate?
The canonical SMILES for methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate is COC(=O)CN(c1c(OCc2ccccc2)ccc(Br)c1F)S(=O)(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate?
The InChIKey is WPDCUIGOJAFNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN2O7S/c1-21(2,3)32-20(27)24-33(28,29)25(12-17(26)30-4)19-16(11-10-15(22)18(19)23)31-13-14-8-6-5-7-9-14/h5-11H,12-13H2,1-4H3,(H,24,27).
What are the key properties of methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate?
methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate has a molecular weight of 547.40 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate is sourced from PubChem (CID 177278707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).