methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate

C17H18BrNO6S2 — CID 155271638

IUPACmethyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(S(C)(=O)=O)ccc1Br
InChIInChI=1S/C17H18BrNO6S2/c1-4-11-5-6-12(17(20)25-2)9-16(11)27(23,24)19-15-10-13(26(3,21)22)7-8-14(15)18/h5-10,19H,4H2,1-3H3
InChIKeyGROOOBBLJMKCMH-UHFFFAOYSA-N
MW476.37 g/mol
LogP3.00
Rot. Bonds6

About methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate

methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate (PubChem CID 155271638) has the molecular formula C17H18BrNO6S2 and a molecular weight of 476.37 g/mol. Its IUPAC name is methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate
PubChem CID155271638
Molecular FormulaC17H18BrNO6S2
Molecular Weight476.37 g/mol
Exact Mass474.98
IUPAC Namemethyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(S(C)(=O)=O)ccc1Br
InChIInChI=1S/C17H18BrNO6S2/c1-4-11-5-6-12(17(20)25-2)9-16(11)27(23,24)19-15-10-13(26(3,21)22)7-8-14(15)18/h5-10,19H,4H2,1-3H3
InChIKeyGROOOBBLJMKCMH-UHFFFAOYSA-N
XLogP3.00
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate
CID 155271841
4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155271386
4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid
CID 155271684
dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 55488153
methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate
CID 25469548
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
methyl 4-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methylbenzoate
CID 24651251
methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 2696840
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507966
methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271476
methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate
CID 35509256
methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate
CID 155272018

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate?
The IUPAC name of methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate (CID 155271638) is methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate.
What is the SMILES notation for methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate?
The canonical SMILES for methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate is CCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(S(C)(=O)=O)ccc1Br.
What is the InChIKey of methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate?
The InChIKey is GROOOBBLJMKCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO6S2/c1-4-11-5-6-12(17(20)25-2)9-16(11)27(23,24)19-15-10-13(26(3,21)22)7-8-14(15)18/h5-10,19H,4H2,1-3H3.
What are the key properties of methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate?
methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate has a molecular weight of 476.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate is sourced from PubChem (CID 155271638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).