[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C18H23BrN2O6S2 — CID 66924811

IUPAC[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(Br)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1)C(=O)O
InChIInChI=1S/C18H23BrN2O6S2/c1-18(2,3)12-20(17(22)23)10-13-8-16(19)21(11-13)29(26,27)15-7-5-6-14(9-15)28(4,24)25/h5-9,11H,10,12H2,1-4H3,(H,22,23)
InChIKeyQQWLNTBTARKEMF-UHFFFAOYSA-N
MW507.43 g/mol
LogP3.42
Rot. Bonds6

About [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 66924811) has the molecular formula C18H23BrN2O6S2 and a molecular weight of 507.43 g/mol. Its IUPAC name is [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID66924811
Molecular FormulaC18H23BrN2O6S2
Molecular Weight507.43 g/mol
Exact Mass506.02
IUPAC Name[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(Br)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1)C(=O)O
InChIInChI=1S/C18H23BrN2O6S2/c1-18(2,3)12-20(17(22)23)10-13-8-16(19)21(11-13)29(26,27)15-7-5-6-14(9-15)28(4,24)25/h5-9,11H,10,12H2,1-4H3,(H,22,23)
InChIKeyQQWLNTBTARKEMF-UHFFFAOYSA-N
XLogP3.42
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 53.42
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-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 66924811) is [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)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-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is QQWLNTBTARKEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O6S2/c1-18(2,3)12-20(17(22)23)10-13-8-16(19)21(11-13)29(26,27)15-7-5-6-14(9-15)28(4,24)25/h5-9,11H,10,12H2,1-4H3,(H,22,23).
What are the key properties of [5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 507.43 g/mol, XLogP of 3.42, 6 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-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 66924811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).