methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate

C12H9Br2NO4S2 — CID 43405556

IUPACmethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2cc(Br)sc2Br)c1
InChIInChI=1S/C12H9Br2NO4S2/c1-19-12(16)7-3-2-4-8(5-7)15-21(17,18)9-6-10(13)20-11(9)14/h2-6,15H,1H3
InChIKeyWSYWXWJGFAWIIF-UHFFFAOYSA-N
MW455.15 g/mol
LogP3.86
Rot. Bonds4

About methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate

methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate (PubChem CID 43405556) has the molecular formula C12H9Br2NO4S2 and a molecular weight of 455.15 g/mol. Its IUPAC name is methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate
PubChem CID43405556
Molecular FormulaC12H9Br2NO4S2
Molecular Weight455.15 g/mol
Exact Mass452.83
IUPAC Namemethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2cc(Br)sc2Br)c1
InChIInChI=1S/C12H9Br2NO4S2/c1-19-12(16)7-3-2-4-8(5-7)15-21(17,18)9-6-10(13)20-11(9)14/h2-6,15H,1H3
InChIKeyWSYWXWJGFAWIIF-UHFFFAOYSA-N
XLogP3.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.15
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate
CID 106273151
methyl 3-[(5-bromo-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 66799823
3-[(5-bromothiophen-2-yl)sulfonylamino]benzamide
CID 18084682
methyl 4-[(3-bromophenyl)sulfamoyl]benzoate
CID 40687836
2,5-dibromo-N-[4-(methylamino)phenyl]thiophene-3-sulfonamide
CID 43604086
3-[(5-bromothiophen-2-yl)sulfonylamino]-N-methylbenzamide
CID 31580807
methyl 3-chloro-4-[(3-methylphenyl)sulfamoyl]benzoate
CID 60621327
methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 99966232
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
methyl 3-(chloromethylsulfonylamino)benzoate
CID 63665328
2-[(3-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361772

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate (CID 43405556) is methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2cc(Br)sc2Br)c1.
What is the InChIKey of methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate?
The InChIKey is WSYWXWJGFAWIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO4S2/c1-19-12(16)7-3-2-4-8(5-7)15-21(17,18)9-6-10(13)20-11(9)14/h2-6,15H,1H3.
What are the key properties of methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate?
methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate has a molecular weight of 455.15 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate is sourced from PubChem (CID 43405556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).