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

C14H9Cl2N3O4S — CID 118997982

IUPACmethyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(Cl)nc(Cl)nc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9Cl2N3O4S/c1-23-13(20)10-7-9-11(15)17-14(16)18-12(9)19(10)24(21,22)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyPKHCQAGHQIACFK-UHFFFAOYSA-N
MW386.22 g/mol
LogP2.76
Rot. Bonds3

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

methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118997982) has the molecular formula C14H9Cl2N3O4S and a molecular weight of 386.22 g/mol. Its IUPAC name is methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID118997982
Molecular FormulaC14H9Cl2N3O4S
Molecular Weight386.22 g/mol
Exact Mass384.97
IUPAC Namemethyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(Cl)nc(Cl)nc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9Cl2N3O4S/c1-23-13(20)10-7-9-11(15)17-14(16)18-12(9)19(10)24(21,22)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyPKHCQAGHQIACFK-UHFFFAOYSA-N
XLogP2.76
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone
CID 146187684
2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 155291441
7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 151802903
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
lithium;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate;ethene;tritium monohydride;hydrofluoride
CID 157195705
methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate
CID 20624037
9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
CID 87141046
2,4-dichloro-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidine
CID 164900032
1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone
CID 59744435
methyl 2,4-dichloropyrrolo[2,1-f][1,2,4]triazine-7-carboxylate
CID 131521240
methyl 1-methylsulfonylindole-2-carboxylate
CID 1487719

Frequently Asked Questions

What is the IUPAC name of methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 118997982) is methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1cc2c(Cl)nc(Cl)nc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PKHCQAGHQIACFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O4S/c1-23-13(20)10-7-9-11(15)17-14(16)18-12(9)19(10)24(21,22)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate?
methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 386.22 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118997982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).