4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde

C28H26Br3N5O7S — CID 160748131

IUPAC4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(Br)cc2C=O)cc1.O=Cc1cc(Br)c[nH]1.O=Cc1ccc[nH]1.O=[N+]([O-])CCc1cc(Br)c[nH]1
InChIInChI=1S/C12H10BrNO3S.C6H7BrN2O2.C5H4BrNO.C5H5NO/c1-9-2-4-12(5-3-9)18(16,17)14-7-10(13)6-11(14)8-15;7-5-3-6(8-4-5)1-2-9(10)11;6-4-1-5(3-8)7-2-4;7-4-5-2-1-3-6-5/h2-8H,1H3;3-4,8H,1-2H2;1-3,7H;1-4,6H
InChIKeyRWLNRIZVEXDBOI-UHFFFAOYSA-N
MW816.32 g/mol
LogP6.62
Rot. Bonds8

About 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde

4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde (PubChem CID 160748131) has the molecular formula C28H26Br3N5O7S and a molecular weight of 816.32 g/mol. Its IUPAC name is 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde
PubChem CID160748131
Molecular FormulaC28H26Br3N5O7S
Molecular Weight816.32 g/mol
Exact Mass812.91
IUPAC Name4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(Br)cc2C=O)cc1.O=Cc1cc(Br)c[nH]1.O=Cc1ccc[nH]1.O=[N+]([O-])CCc1cc(Br)c[nH]1
InChIInChI=1S/C12H10BrNO3S.C6H7BrN2O2.C5H4BrNO.C5H5NO/c1-9-2-4-12(5-3-9)18(16,17)14-7-10(13)6-11(14)8-15;7-5-3-6(8-4-5)1-2-9(10)11;6-4-1-5(3-8)7-2-4;7-4-5-2-1-3-6-5/h2-8H,1H3;3-4,8H,1-2H2;1-3,7H;1-4,6H
InChIKeyRWLNRIZVEXDBOI-UHFFFAOYSA-N
XLogP6.62
TPSA180.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.32
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-bromo-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 166514432
4-bromo-2-(2-methoxyethenyl)-1-(4-methylphenyl)sulfonylpyrrole
CID 162532432
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde
CID 175864006
methanamine;1H-pyrrole-2-carbaldehyde
CID 172737516
3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde
CID 125483195
3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde
CID 15541239
3-bromo-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 146169458
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde
CID 89416848
3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729
5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
CID 138970193
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane
CID 10557090

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde (CID 160748131) is 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde is Cc1ccc(S(=O)(=O)n2cc(Br)cc2C=O)cc1.O=Cc1cc(Br)c[nH]1.O=Cc1ccc[nH]1.O=[N+]([O-])CCc1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde?
The InChIKey is RWLNRIZVEXDBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S.C6H7BrN2O2.C5H4BrNO.C5H5NO/c1-9-2-4-12(5-3-9)18(16,17)14-7-10(13)6-11(14)8-15;7-5-3-6(8-4-5)1-2-9(10)11;6-4-1-5(3-8)7-2-4;7-4-5-2-1-3-6-5/h2-8H,1H3;3-4,8H,1-2H2;1-3,7H;1-4,6H.
What are the key properties of 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde?
4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde has a molecular weight of 816.32 g/mol, XLogP of 6.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde;4-bromo-2-(2-nitroethyl)-1H-pyrrole;4-bromo-1H-pyrrole-2-carbaldehyde;1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 160748131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).