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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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).