methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate

C22H21Br2FN2O4S — CID 150873098

IUPACmethyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1cc(Br)c(Br)n1Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H21Br2FN2O4S/c1-15-3-9-19(10-4-15)32(29,30)26(14-21(28)31-2)13-18-11-20(23)22(24)27(18)12-16-5-7-17(25)8-6-16/h3-11H,12-14H2,1-2H3
InChIKeyKULJPSFNGUDJFW-UHFFFAOYSA-N
MW588.29 g/mol
LogP4.87
Rot. Bonds8

About methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate

methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 150873098) has the molecular formula C22H21Br2FN2O4S and a molecular weight of 588.29 g/mol. Its IUPAC name is methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID150873098
Molecular FormulaC22H21Br2FN2O4S
Molecular Weight588.29 g/mol
Exact Mass585.96
IUPAC Namemethyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1cc(Br)c(Br)n1Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H21Br2FN2O4S/c1-15-3-9-19(10-4-15)32(29,30)26(14-21(28)31-2)13-18-11-20(23)22(24)27(18)12-16-5-7-17(25)8-6-16/h3-11H,12-14H2,1-2H3
InChIKeyKULJPSFNGUDJFW-UHFFFAOYSA-N
XLogP4.87
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.29
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

tert-butyl 2-[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetate
CID 100984414
N-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]-3-methylpyrrol-2-yl]methyl]-4-methyl-N-(2-oxoethyl)benzenesulfonamide
CID 89085166
N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100797999
N-[(4-fluorophenyl)methyl]-N-(2-hydrazinyl-2-oxoethyl)-4-methylbenzenesulfonamide
CID 126072480
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 4255094
N-(4-bromo-2-fluorophenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069025
methyl 2-[(4-fluorophenyl)sulfonyl-(furan-2-ylmethyl)amino]acetate
CID 50894270
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2,4,5-trichlorophenyl)acetamide
CID 126068193
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-methoxyphenyl)acetamide
CID 29357217
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)acetamide
CID 987006
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-fluorophenyl)acetamide
CID 1324652
2-[4-[[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100793272

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate (CID 150873098) is methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate is COC(=O)CN(Cc1cc(Br)c(Br)n1Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is KULJPSFNGUDJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2FN2O4S/c1-15-3-9-19(10-4-15)32(29,30)26(14-21(28)31-2)13-18-11-20(23)22(24)27(18)12-16-5-7-17(25)8-6-16/h3-11H,12-14H2,1-2H3.
What are the key properties of methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate?
methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 588.29 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,5-dibromo-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 150873098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).