7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C13H10ClN3O3S — CID 137288248

IUPAC7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cn(S(=O)(=O)c2ccccc2)c2nc(Cl)[nH]c(=O)c12
InChIInChI=1S/C13H10ClN3O3S/c1-8-7-17(11-10(8)12(18)16-13(14)15-11)21(19,20)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16,18)
InChIKeyOVJPHMNBDJJRCS-UHFFFAOYSA-N
MW323.76 g/mol
LogP1.92
Rot. Bonds2

About 7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137288248) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137288248
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cn(S(=O)(=O)c2ccccc2)c2nc(Cl)[nH]c(=O)c12
InChIInChI=1S/C13H10ClN3O3S/c1-8-7-17(11-10(8)12(18)16-13(14)15-11)21(19,20)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16,18)
InChIKeyOVJPHMNBDJJRCS-UHFFFAOYSA-N
XLogP1.92
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(benzenesulfonyl)-5-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
CID 135283806
(2-chloro-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl) thiohypofluorite
CID 146323888
7-(benzenesulfonyl)-5-iodo-2,4-dimethylpyrrolo[2,3-d]pyrimidine
CID 10597822
2-chloro-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 133060220
4-chloro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 11638352
2,4-dichloro-5-methyl-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 154681099
4-chloro-3-iodo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 118190050
1-(benzenesulfonyl)-3,7-dimethylindole
CID 123930016
1-(benzenesulfonyl)-7-chloro-5-fluoro-4-methylindole-3-carboxylic acid
CID 59596745
3-(benzenesulfonyl)imidazol-4-ol
CID 57236150
2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one
CID 174632691
1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole
CID 70700794

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 137288248) is 7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1cn(S(=O)(=O)c2ccccc2)c2nc(Cl)[nH]c(=O)c12.
What is the InChIKey of 7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OVJPHMNBDJJRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c1-8-7-17(11-10(8)12(18)16-13(14)15-11)21(19,20)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16,18).
What are the key properties of 7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 323.76 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-2-chloro-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137288248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).