methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate

C22H25F3N2O6S — CID 155718015

IUPACmethyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate
SMILESCOC(=O)c1cccc(C(C)S(=O)(=O)Nc2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H25F3N2O6S/c1-13(14-7-6-8-15(11-14)19(28)32-5)34(30,31)27-18-12-16(22(23,24)25)9-10-17(18)26-20(29)33-21(2,3)4/h6-13,27H,1-5H3,(H,26,29)
InChIKeyOIHDNXHELIUUDL-UHFFFAOYSA-N
MW502.51 g/mol
LogP5.34
Rot. Bonds6

About methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate

methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate (PubChem CID 155718015) has the molecular formula C22H25F3N2O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate
PubChem CID155718015
Molecular FormulaC22H25F3N2O6S
Molecular Weight502.51 g/mol
Exact Mass502.14
IUPAC Namemethyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate
SMILESCOC(=O)c1cccc(C(C)S(=O)(=O)Nc2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H25F3N2O6S/c1-13(14-7-6-8-15(11-14)19(28)32-5)34(30,31)27-18-12-16(22(23,24)25)9-10-17(18)26-20(29)33-21(2,3)4/h6-13,27H,1-5H3,(H,26,29)
InChIKeyOIHDNXHELIUUDL-UHFFFAOYSA-N
XLogP5.34
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate with MolForge

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Related Compounds

tert-butyl N-[2-[(3-methylsulfonylbenzoyl)amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970365
methyl 4-[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 22671950
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
methyl 3-[(2R)-1-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 174522525
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate
CID 71084549
methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271434
tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 60557557

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate?
The IUPAC name of methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate (CID 155718015) is methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate.
What is the SMILES notation for methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate?
The canonical SMILES for methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate is COC(=O)c1cccc(C(C)S(=O)(=O)Nc2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate?
The InChIKey is OIHDNXHELIUUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O6S/c1-13(14-7-6-8-15(11-14)19(28)32-5)34(30,31)27-18-12-16(22(23,24)25)9-10-17(18)26-20(29)33-21(2,3)4/h6-13,27H,1-5H3,(H,26,29).
What are the key properties of methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate?
methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate has a molecular weight of 502.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate is sourced from PubChem (CID 155718015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).