1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone

C14H9Cl2N3O3S — CID 146187684

IUPAC1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1cc2c(Cl)nc(Cl)nc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9Cl2N3O3S/c1-8(20)11-7-10-12(15)17-14(16)18-13(10)19(11)23(21,22)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyZVKRWTHRKMGOEH-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.18
Rot. Bonds3

About 1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone

1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 146187684) has the molecular formula C14H9Cl2N3O3S and a molecular weight of 370.22 g/mol. Its IUPAC name is 1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID146187684
Molecular FormulaC14H9Cl2N3O3S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1cc2c(Cl)nc(Cl)nc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H9Cl2N3O3S/c1-8(20)11-7-10-12(15)17-14(16)18-13(10)19(11)23(21,22)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyZVKRWTHRKMGOEH-UHFFFAOYSA-N
XLogP3.18
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 118997982
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
1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone
CID 59744435
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
2,4-dichloro-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidine
CID 164900032
9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
CID 87141046
1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 71299156
1-(benzenesulfonyl)indole-2-carbonyl chloride
CID 2776221
1-(benzenesulfonyl)-2-chloro-5-methylpyrrolo[2,3-b]pyridine
CID 121228705

Frequently Asked Questions

What is the IUPAC name of 1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone (CID 146187684) is 1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1cc2c(Cl)nc(Cl)nc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is ZVKRWTHRKMGOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O3S/c1-8(20)11-7-10-12(15)17-14(16)18-13(10)19(11)23(21,22)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone?
1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 370.22 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 146187684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).