2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine

C14H12ClN3O2S — CID 142498326

IUPAC2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(Cl)nc(C)c32)cc1
InChIInChI=1S/C14H12ClN3O2S/c1-9-3-5-11(6-4-9)21(19,20)18-8-7-12-13(18)10(2)16-14(15)17-12/h3-8H,1-2H3
InChIKeyQJMMBNMFGBFFJR-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.94
Rot. Bonds2

About 2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine

2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine (PubChem CID 142498326) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine
PubChem CID142498326
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(Cl)nc(C)c32)cc1
InChIInChI=1S/C14H12ClN3O2S/c1-9-3-5-11(6-4-9)21(19,20)18-8-7-12-13(18)10(2)16-14(15)17-12/h3-8H,1-2H3
InChIKeyQJMMBNMFGBFFJR-UHFFFAOYSA-N
XLogP2.94
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-chloro-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 137363254
1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine
CID 86689850
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
2-chloro-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 133060220
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
5-fluoro-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137352450
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbonitrile
CID 58382109
2-chloro-4-(4-fluoro-3-methylphenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 118053070
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 86689856
CID 164970592
CID 164970592

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine (CID 142498326) is 2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine is Cc1ccc(S(=O)(=O)n2ccc3nc(Cl)nc(C)c32)cc1.
What is the InChIKey of 2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine?
The InChIKey is QJMMBNMFGBFFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-9-3-5-11(6-4-9)21(19,20)18-8-7-12-13(18)10(2)16-14(15)17-12/h3-8H,1-2H3.
What are the key properties of 2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine?
2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine has a molecular weight of 321.79 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 142498326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).