N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide

C25H21BrN4O5S — CID 137070684

IUPACN-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide
SMILESO=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1/C=N/c1ccc(S(=O)(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C25H21BrN4O5S/c26-21-8-4-5-9-22(21)29-36(34,35)19-12-10-18(11-13-19)27-16-20-23(31)28-25(33)30(24(20)32)15-14-17-6-2-1-3-7-17/h1-13,16,29,32H,14-15H2,(H,28,31,33)/b27-16+
InChIKeyXYGNWFXTWLVLQW-JVWAILMASA-N
MW569.44 g/mol
LogP3.80
Rot. Bonds8

About N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide

N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide (PubChem CID 137070684) has the molecular formula C25H21BrN4O5S and a molecular weight of 569.44 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide
PubChem CID137070684
Molecular FormulaC25H21BrN4O5S
Molecular Weight569.44 g/mol
Exact Mass568.04
IUPAC NameN-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide
SMILESO=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1/C=N/c1ccc(S(=O)(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C25H21BrN4O5S/c26-21-8-4-5-9-22(21)29-36(34,35)19-12-10-18(11-13-19)27-16-20-23(31)28-25(33)30(24(20)32)15-14-17-6-2-1-3-7-17/h1-13,16,29,32H,14-15H2,(H,28,31,33)/b27-16+
InChIKeyXYGNWFXTWLVLQW-JVWAILMASA-N
XLogP3.80
TPSA133.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.44
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromo-3-chlorophenyl)iminomethyl]-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137069856
4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 137070678
6-hydroxy-5-(naphthalen-1-yliminomethyl)-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137073461
5-[(2,4-difluorophenyl)iminomethyl]-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137075421
6-hydroxy-1-methyl-5-(phenyliminomethyl)pyrimidine-2,4-dione
CID 135703589
4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide
CID 137070407
4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide
CID 4185910
4-(bromomethyl)-N-(2-bromophenyl)benzenesulfonamide
CID 65480204
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-piperidin-1-yliminomethyl]pyrimidine-2,4-dione
CID 135429763
1-[2-(4-fluorophenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135562054
N-(2-bromophenyl)-4-fluorobenzenesulfonamide
CID 835592
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 979339

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide (CID 137070684) is N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide is O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1/C=N/c1ccc(S(=O)(=O)Nc2ccccc2Br)cc1.
What is the InChIKey of N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide?
The InChIKey is XYGNWFXTWLVLQW-JVWAILMASA-N. The full InChI is InChI=1S/C25H21BrN4O5S/c26-21-8-4-5-9-22(21)29-36(34,35)19-12-10-18(11-13-19)27-16-20-23(31)28-25(33)30(24(20)32)15-14-17-6-2-1-3-7-17/h1-13,16,29,32H,14-15H2,(H,28,31,33)/b27-16+.
What are the key properties of N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide?
N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide has a molecular weight of 569.44 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-[[6-hydroxy-2,4-dioxo-1-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 137070684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).