7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane

C26H15Br3Cl6N6O4S2 — CID 158249485

IUPAC7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane
SMILESClC(Cl)(Br)C(Cl)(Cl)Br.O=S(=O)(c1ccccc1)n1c(Br)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21
InChIInChI=1S/C12H7BrClN3O2S.C12H8ClN3O2S.C2Br2Cl4/c13-10-6-9-11(14)15-7-16-12(9)17(10)20(18,19)8-4-2-1-3-5-8;13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;3-1(5,6)2(4,7)8/h1-7H;1-8H;
InChIKeyGGNOQQQWFMATHR-UHFFFAOYSA-N
MW992.01 g/mol
LogP9.44
Rot. Bonds5

About 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane

7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane (PubChem CID 158249485) has the molecular formula C26H15Br3Cl6N6O4S2 and a molecular weight of 992.01 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane.

Molecular Properties

Compound Name7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane
PubChem CID158249485
Molecular FormulaC26H15Br3Cl6N6O4S2
Molecular Weight992.01 g/mol
Exact Mass985.63
IUPAC Name7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane
SMILESClC(Cl)(Br)C(Cl)(Cl)Br.O=S(=O)(c1ccccc1)n1c(Br)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21
InChIInChI=1S/C12H7BrClN3O2S.C12H8ClN3O2S.C2Br2Cl4/c13-10-6-9-11(14)15-7-16-12(9)17(10)20(18,19)8-4-2-1-3-5-8;13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;3-1(5,6)2(4,7)8/h1-7H;1-8H;
InChIKeyGGNOQQQWFMATHR-UHFFFAOYSA-N
XLogP9.44
TPSA129.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.01
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane with MolForge

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Related Compounds

1H-Pyrrolo[2,3-B]pyridine, 5-bromo-4-chloro-1-(phenylsulfonyl)-
CID 49758885
4-Chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-D]pyrimidine
CID 10946306
7-Benzenesulfonyl-4-chloro-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine
CID 20612406
5-Bromo-4-chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-D]pyrimidine
CID 22484535
2,4-Dichloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 25231163
3-Bromo-4-chloro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-B]pyridine
CID 49758958
6-Bromo-4-chloro-7-(phenylsulfonyl)-7h-pyrrolo[2,3-d]pyrimidine
CID 57537717
7-(Benzenesulfonyl)-5,6-dibromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 88874274
5-Bromo-4-chloro-2,6-dideuterio-7-(2,3,4-trideuteriophenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 89955820
4-bromo-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 90418589
3-Bromo-6-chloro-1-(phenylsulfonyl)-7-azaindole
CID 91825912
7-(Benzenesulfonyl)-5-bromo-2,4-dichloropyrrolo[2,3-d]pyrimidine
CID 135283798

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane?
The IUPAC name of 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane (CID 158249485) is 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane.
What is the SMILES notation for 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane?
The canonical SMILES for 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane is ClC(Cl)(Br)C(Cl)(Cl)Br.O=S(=O)(c1ccccc1)n1c(Br)cc2c(Cl)ncnc21.O=S(=O)(c1ccccc1)n1ccc2c(Cl)ncnc21.
What is the InChIKey of 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane?
The InChIKey is GGNOQQQWFMATHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3O2S.C12H8ClN3O2S.C2Br2Cl4/c13-10-6-9-11(14)15-7-16-12(9)17(10)20(18,19)8-4-2-1-3-5-8;13-11-10-6-7-16(12(10)15-8-14-11)19(17,18)9-4-2-1-3-5-9;3-1(5,6)2(4,7)8/h1-7H;1-8H;.
What are the key properties of 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane?
7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane has a molecular weight of 992.01 g/mol, XLogP of 9.44, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine;1,2-dibromo-1,1,2,2-tetrachloroethane is sourced from PubChem (CID 158249485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).