methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate

C17H18BrNO6S2 — CID 59159623

IUPACmethyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H18BrNO6S2/c1-17(2,3)25-16(21)19(12-9-10-26-14(12)15(20)24-4)27(22,23)13-8-6-5-7-11(13)18/h5-10H,1-4H3
InChIKeyCAGUAOBGMZCEAS-UHFFFAOYSA-N
MW476.37 g/mol
LogP4.43
Rot. Bonds4

About methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate

methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (PubChem CID 59159623) has the molecular formula C17H18BrNO6S2 and a molecular weight of 476.37 g/mol. Its IUPAC name is methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
PubChem CID59159623
Molecular FormulaC17H18BrNO6S2
Molecular Weight476.37 g/mol
Exact Mass474.98
IUPAC Namemethyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C17H18BrNO6S2/c1-17(2,3)25-16(21)19(12-9-10-26-14(12)15(20)24-4)27(22,23)13-8-6-5-7-11(13)18/h5-10H,1-4H3
InChIKeyCAGUAOBGMZCEAS-UHFFFAOYSA-N
XLogP4.43
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 3-[(2-bromo-4-fluorophenyl)sulfonylamino]thiophene-2-carboxylate
CID 60822664
Methyl 3-{[(4-bromophenyl)sulfonyl]amino}-2-thiophenecarboxylate
CID 4643451
Methyl 3-(3-bromophenylsulfonamido)thiophene-2-carboxylate
CID 8333590
Methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate
CID 59180385
Methyl 3-[2-bromo-4-tert-butyl-N-(methoxymethyl)phenylsulfonamido]thiophene-2-carboxylate
CID 59180400
Methyl 3-[(2-bromophenyl)sulfinyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 143652794
Methyl 4-[(2-bromophenyl)sulfonylamino]thiophene-3-carboxylate
CID 5100408
Methyl 3-[(2-bromophenyl)sulfonylamino]thiophene-2-carboxylate
CID 8823196
Methyl 3-[(2,5-dibromophenyl)sulfonylamino]thiophene-2-carboxylate
CID 25335000
Methyl 3-[[2-(2-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 36724708
3-{[(4-Bromophenyl)sulfonyl](methyl)amino}thiophene-2-carboxylic acid
CID 51042776
Methyl 3-[3-(2-bromophenyl)sulfanylpropanoylamino]thiophene-2-carboxylate
CID 55756849

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate (CID 59159623) is methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is CAGUAOBGMZCEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO6S2/c1-17(2,3)25-16(21)19(12-9-10-26-14(12)15(20)24-4)27(22,23)13-8-6-5-7-11(13)18/h5-10H,1-4H3.
What are the key properties of methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate?
methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 476.37 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 59159623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).