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

C18H13BrN4O3S — CID 138555612

IUPAC4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C18H13BrN4O3S/c19-12-3-1-11(2-4-12)15-9-23(17-16(15)18(24)22-10-21-17)13-5-7-14(8-6-13)27(20,25)26/h1-10H,(H2,20,25,26)(H,21,22,24)
InChIKeyKOVNFUCVGVUOTA-UHFFFAOYSA-N
MW445.30 g/mol
LogP2.79
Rot. Bonds3

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

4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 138555612) has the molecular formula C18H13BrN4O3S and a molecular weight of 445.30 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID138555612
Molecular FormulaC18H13BrN4O3S
Molecular Weight445.30 g/mol
Exact Mass443.99
IUPAC Name4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C18H13BrN4O3S/c19-12-3-1-11(2-4-12)15-9-23(17-16(15)18(24)22-10-21-17)13-5-7-14(8-6-13)27(20,25)26/h1-10H,(H2,20,25,26)(H,21,22,24)
InChIKeyKOVNFUCVGVUOTA-UHFFFAOYSA-N
XLogP2.79
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
CID 135463744
7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135493519
4-[3-(4-Bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide
CID 90645424
4-[3-(4-Bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide
CID 90645425
4-[5-(4-bromophenyl)-4-imino-3-[(Z)-(4-oxo-4-phenylbutan-2-ylidene)amino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645431
N-[4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
CID 10145390
4-[3-Amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645417
4-[5-(4-bromophenyl)-2-methyl-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 118716510
4-bromo-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]benzamide
CID 118716512
4-[3-Benzoyl-5-(4-bromophenyl)-4-oxo-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 118716513
4-[5-(4-Bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 118716514
4-[5-(4-chlorophenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162658384

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 138555612) is 4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)[nH]cnc32)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is KOVNFUCVGVUOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O3S/c19-12-3-1-11(2-4-12)15-9-23(17-16(15)18(24)22-10-21-17)13-5-7-14(8-6-13)27(20,25)26/h1-10H,(H2,20,25,26)(H,21,22,24).
What are the key properties of 4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 445.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 138555612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).