4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C31H21BrN4O4S — CID 118716513

IUPAC4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)n(C(=O)c4ccccc4)c(-c4ccccc4)nc32)cc1
InChIInChI=1S/C31H21BrN4O4S/c32-23-13-11-20(12-14-23)26-19-35(24-15-17-25(18-16-24)41(33,39)40)29-27(26)31(38)36(30(37)22-9-5-2-6-10-22)28(34-29)21-7-3-1-4-8-21/h1-19H,(H2,33,39,40)
InChIKeyRMAKRKCLVDKPKM-UHFFFAOYSA-N
MW625.50 g/mol
LogP5.62
Rot. Bonds5

About 4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 118716513) has the molecular formula C31H21BrN4O4S and a molecular weight of 625.50 g/mol. Its IUPAC name is 4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID118716513
Molecular FormulaC31H21BrN4O4S
Molecular Weight625.50 g/mol
Exact Mass624.05
IUPAC Name4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)n(C(=O)c4ccccc4)c(-c4ccccc4)nc32)cc1
InChIInChI=1S/C31H21BrN4O4S/c32-23-13-11-20(12-14-23)26-19-35(24-15-17-25(18-16-24)41(33,39)40)29-27(26)31(38)36(30(37)22-9-5-2-6-10-22)28(34-29)21-7-3-1-4-8-21/h1-19H,(H2,33,39,40)
InChIKeyRMAKRKCLVDKPKM-UHFFFAOYSA-N
XLogP5.62
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.50
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 118716513) is 4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)n(C(=O)c4ccccc4)c(-c4ccccc4)nc32)cc1.
What is the InChIKey of 4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is RMAKRKCLVDKPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrN4O4S/c32-23-13-11-20(12-14-23)26-19-35(24-15-17-25(18-16-24)41(33,39)40)29-27(26)31(38)36(30(37)22-9-5-2-6-10-22)28(34-29)21-7-3-1-4-8-21/h1-19H,(H2,33,39,40).
What are the key properties of 4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 625.50 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 118716513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).