7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde

C13H7Cl2N3O3S — CID 151802903

IUPAC7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESO=Cc1cc2c(Cl)nc(Cl)nc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H7Cl2N3O3S/c14-11-10-6-8(7-19)18(12(10)17-13(15)16-11)22(20,21)9-4-2-1-3-5-9/h1-7H
InChIKeyRYZLPPHISJAQTC-UHFFFAOYSA-N
MW356.19 g/mol
LogP2.79
Rot. Bonds3

About 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde

7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 151802903) has the molecular formula C13H7Cl2N3O3S and a molecular weight of 356.19 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID151802903
Molecular FormulaC13H7Cl2N3O3S
Molecular Weight356.19 g/mol
Exact Mass354.96
IUPAC Name7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESO=Cc1cc2c(Cl)nc(Cl)nc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H7Cl2N3O3S/c14-11-10-6-8(7-19)18(12(10)17-13(15)16-11)22(20,21)9-4-2-1-3-5-9/h1-7H
InChIKeyRYZLPPHISJAQTC-UHFFFAOYSA-N
XLogP2.79
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone
CID 146187684
methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 118997982
7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
CID 155686533
7-(benzenesulfonyl)-4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine
CID 59128311
2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 155291441
2,4-dichloro-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidine
CID 164900032
4-chloro-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 89112886
1-(benzenesulfonyl)-6-ethylindole-2-carbaldehyde
CID 166815364
1-(benzenesulfonyl)-2-bromo-6-chloropyrrolo[2,3-b]pyridine
CID 121228695
9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
CID 87141046
1-(benzenesulfonyl)-2-chloroindole
CID 14416100
1-(benzenesulfonyl)-2-(chloromethyl)indole
CID 18925433

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 151802903) is 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde is O=Cc1cc2c(Cl)nc(Cl)nc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is RYZLPPHISJAQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N3O3S/c14-11-10-6-8(7-19)18(12(10)17-13(15)16-11)22(20,21)9-4-2-1-3-5-9/h1-7H.
What are the key properties of 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 356.19 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 151802903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).