5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid

C28H31Br2N5O7S2 — CID 87729079

IUPAC5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCc1c(C=O)cc(Br)n1S(=O)(=O)c1cccnc1.Cc1c(CN(CC(C)(C)C)C(=O)O)cc(Br)n1S(=O)(=O)c1cccnc1
InChIInChI=1S/C17H22BrN3O4S.C11H9BrN2O3S/c1-12-13(10-20(16(22)23)11-17(2,3)4)8-15(18)21(12)26(24,25)14-6-5-7-19-9-14;1-8-9(7-15)5-11(12)14(8)18(16,17)10-3-2-4-13-6-10/h5-9H,10-11H2,1-4H3,(H,22,23);2-7H,1H3
InChIKeyIEASNKPOUYGNEM-UHFFFAOYSA-N
MW773.53 g/mol
LogP5.72
Rot. Bonds8

About 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid

5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 87729079) has the molecular formula C28H31Br2N5O7S2 and a molecular weight of 773.53 g/mol. Its IUPAC name is 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID87729079
Molecular FormulaC28H31Br2N5O7S2
Molecular Weight773.53 g/mol
Exact Mass771.00
IUPAC Name5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCc1c(C=O)cc(Br)n1S(=O)(=O)c1cccnc1.Cc1c(CN(CC(C)(C)C)C(=O)O)cc(Br)n1S(=O)(=O)c1cccnc1
InChIInChI=1S/C17H22BrN3O4S.C11H9BrN2O3S/c1-12-13(10-20(16(22)23)11-17(2,3)4)8-15(18)21(12)26(24,25)14-6-5-7-19-9-14;1-8-9(7-15)5-11(12)14(8)18(16,17)10-3-2-4-13-6-10/h5-9H,10-11H2,1-4H3,(H,22,23);2-7H,1H3
InChIKeyIEASNKPOUYGNEM-UHFFFAOYSA-N
XLogP5.72
TPSA161.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-2-methyl-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde
CID 86232766
5-Bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;[1-(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)-3,3-dimethylbutan-2-yl]carbamic acid
CID 87729078
5-Bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;1-bromopyrrolidine-2,5-dione;2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
CID 158218376
tert-butyl N-[(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(2-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 159618788
5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;tert-butyl N-[(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl]-N-methylcarbamate
CID 160200738
2-Bromo-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
CID 161441428

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid (CID 87729079) is 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid is Cc1c(C=O)cc(Br)n1S(=O)(=O)c1cccnc1.Cc1c(CN(CC(C)(C)C)C(=O)O)cc(Br)n1S(=O)(=O)c1cccnc1.
What is the InChIKey of 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is IEASNKPOUYGNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O4S.C11H9BrN2O3S/c1-12-13(10-20(16(22)23)11-17(2,3)4)8-15(18)21(12)26(24,25)14-6-5-7-19-9-14;1-8-9(7-15)5-11(12)14(8)18(16,17)10-3-2-4-13-6-10/h5-9H,10-11H2,1-4H3,(H,22,23);2-7H,1H3.
What are the key properties of 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid?
5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 773.53 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 87729079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).