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

C28H31Br2N5O7S2 — CID 87729078

IUPAC5-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
SMILESCc1c(C=O)cc(Br)n1S(=O)(=O)c1cccnc1.Cc1c(CC(NC(=O)O)C(C)(C)C)cc(Br)n1S(=O)(=O)c1cccnc1
InChIInChI=1S/C17H22BrN3O4S.C11H9BrN2O3S/c1-11-12(8-14(17(2,3)4)20-16(22)23)9-15(18)21(11)26(24,25)13-6-5-7-19-10-13;1-8-9(7-15)5-11(12)14(8)18(16,17)10-3-2-4-13-6-10/h5-7,9-10,14,20H,8H2,1-4H3,(H,22,23);2-7H,1H3
InChIKeyXHZUVGVJRZUKQY-UHFFFAOYSA-N
MW773.53 g/mol
LogP5.42
Rot. Bonds8

About 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

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 (PubChem CID 87729078) 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;[1-(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name5-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
PubChem CID87729078
Molecular FormulaC28H31Br2N5O7S2
Molecular Weight773.53 g/mol
Exact Mass771.00
IUPAC Name5-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
SMILESCc1c(C=O)cc(Br)n1S(=O)(=O)c1cccnc1.Cc1c(CC(NC(=O)O)C(C)(C)C)cc(Br)n1S(=O)(=O)c1cccnc1
InChIInChI=1S/C17H22BrN3O4S.C11H9BrN2O3S/c1-11-12(8-14(17(2,3)4)20-16(22)23)9-15(18)21(11)26(24,25)13-6-5-7-19-10-13;1-8-9(7-15)5-11(12)14(8)18(16,17)10-3-2-4-13-6-10/h5-7,9-10,14,20H,8H2,1-4H3,(H,22,23);2-7H,1H3
InChIKeyXHZUVGVJRZUKQY-UHFFFAOYSA-N
XLogP5.42
TPSA170.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.53
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C=O)cc(Br)n1S(=O)(=O)c1cccnc1.Cc1c(CC(NC(=O)O)C(C)(C)C)cc(Br)n1S(=O)(=O)c1cccnc1.
What is the InChIKey of 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?
The InChIKey is XHZUVGVJRZUKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O4S.C11H9BrN2O3S/c1-11-12(8-14(17(2,3)4)20-16(22)23)9-15(18)21(11)26(24,25)13-6-5-7-19-10-13;1-8-9(7-15)5-11(12)14(8)18(16,17)10-3-2-4-13-6-10/h5-7,9-10,14,20H,8H2,1-4H3,(H,22,23);2-7H,1H3.
What are the key properties of 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?
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 has a molecular weight of 773.53 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 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;[1-(5-bromo-2-methyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87729078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).