[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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Related Compounds

[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 66924811
methyl-[[1-(3-methylsulfonylphenyl)sulfonyl-5-pyridin-3-ylpyrrol-3-yl]methyl]carbamic acid
CID 66924829
[1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66924809
[1-(1-benzofuran-2-ylsulfonyl)-5-bromopyrrol-3-yl]methyl-methylcarbamic acid
CID 141444028
[1-(3-chlorophenyl)sulfonyl-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
CID 66924786
(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid
CID 66924992
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017
2-[5-bromo-1-(3-chlorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid
CID 66924653
[1-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid
CID 118377365
[1-(benzenesulfonyl)-5-(2-cyano-3-pyridinyl)pyrrol-3-yl]methyl-methylcarbamic acid
CID 67395907
[5-(4-cyanophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 68833319
[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
CID 87206751

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).