[1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid

C15H13BrN2O5S — CID 141444028

IUPAC[1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(Br)n(S(=O)(=O)c2cc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C15H13BrN2O5S/c1-17(15(19)20)8-10-6-13(16)18(9-10)24(21,22)14-7-11-4-2-3-5-12(11)23-14/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyHEQBTDKHFIOGGH-UHFFFAOYSA-N
MW413.25 g/mol
LogP3.34
Rot. Bonds4

About [1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid

[1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 141444028) has the molecular formula C15H13BrN2O5S and a molecular weight of 413.25 g/mol. Its IUPAC name is [1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid
PubChem CID141444028
Molecular FormulaC15H13BrN2O5S
Molecular Weight413.25 g/mol
Exact Mass411.97
IUPAC Name[1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(Br)n(S(=O)(=O)c2cc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C15H13BrN2O5S/c1-17(15(19)20)8-10-6-13(16)18(9-10)24(21,22)14-7-11-4-2-3-5-12(11)23-14/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyHEQBTDKHFIOGGH-UHFFFAOYSA-N
XLogP3.34
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 69245343
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-benzofuran-2-carboxamide
CID 47389196
N-benzyl-N-ethyl-1-benzofuran-2-carboxamide
CID 110698803
1-[1-(1-benzofuran-2-ylsulfonyl)-5-(4-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 72948789
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193796
(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 118989860
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017
[1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
CID 66924786
[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 66924811
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2356268
1-(1-benzofuran-2-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanone
CID 79850207
N-benzyl-N-methyl-4-oxochromene-2-carboxamide
CID 4056065

Frequently Asked Questions

What is the IUPAC name of [1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid (CID 141444028) is [1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid is CN(Cc1cc(Br)n(S(=O)(=O)c2cc3ccccc3o2)c1)C(=O)O.
What is the InChIKey of [1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid?
The InChIKey is HEQBTDKHFIOGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O5S/c1-17(15(19)20)8-10-6-13(16)18(9-10)24(21,22)14-7-11-4-2-3-5-12(11)23-14/h2-7,9H,8H2,1H3,(H,19,20).
What are the key properties of [1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid?
[1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 413.25 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 141444028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).