[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid

C14H15BrN2O6S2 — CID 69245343

IUPAC[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(Br)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1)C(=O)O
InChIInChI=1S/C14H15BrN2O6S2/c1-16(14(18)19)8-10-6-13(15)17(9-10)25(22,23)12-5-3-4-11(7-12)24(2,20)21/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyAUFCXGIBOIPRST-UHFFFAOYSA-N
MW451.32 g/mol
LogP2.00
Rot. Bonds5

About [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid

[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 69245343) has the molecular formula C14H15BrN2O6S2 and a molecular weight of 451.32 g/mol. Its IUPAC name is [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
PubChem CID69245343
Molecular FormulaC14H15BrN2O6S2
Molecular Weight451.32 g/mol
Exact Mass449.96
IUPAC Name[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(Br)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1)C(=O)O
InChIInChI=1S/C14H15BrN2O6S2/c1-16(14(18)19)8-10-6-13(15)17(9-10)25(22,23)12-5-3-4-11(7-12)24(2,20)21/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyAUFCXGIBOIPRST-UHFFFAOYSA-N
XLogP2.00
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid (CID 69245343) is [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid is CN(Cc1cc(Br)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1)C(=O)O.
What is the InChIKey of [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The InChIKey is AUFCXGIBOIPRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O6S2/c1-16(14(18)19)8-10-6-13(15)17(9-10)25(22,23)12-5-3-4-11(7-12)24(2,20)21/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 451.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 69245343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).