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

C18H13ClN4O3S — CID 162670332

IUPAC4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C18H13ClN4O3S/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)
InChIKeyBNMICSZRNVKWCO-UHFFFAOYSA-N
MW400.85 g/mol
LogP2.68
Rot. Bonds3

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

4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 162670332) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID162670332
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C18H13ClN4O3S/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)
InChIKeyBNMICSZRNVKWCO-UHFFFAOYSA-N
XLogP2.68
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 52.68
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-(3-Chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
CID 135463376
4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide
CID 2492534
4-[5-(4-Bromophenyl)-3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 118716514
N-[4-(4-chlorophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]acetamide
CID 162650316
4-[3-Amino-5-(4-chlorophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162653136
2-Amino-4-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylic acid
CID 162654790
4-[5-(4-chlorophenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162658384
N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxo-1-pyridinyl)phenyl]sulfonylamino]benzamide
CID 44449346
4-(2-methyl-4-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide
CID 136027091
4-(4-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide
CID 136032610
5-(4-Chlorophenyl)-7-Phenyl-3,7-Dihydro-4h-Pyrrolo[2,3-D]pyrimidin-4-One
CID 135566686

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 162670332) is 4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(=O)[nH]cnc32)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is BNMICSZRNVKWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/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-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 400.85 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 162670332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).