4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide

C17H13ClN4O5S — CID 3119695

IUPAC4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H13ClN4O5S/c18-10-2-1-3-12(8-10)22-16(24)14(15(23)21-17(22)25)9-20-11-4-6-13(7-5-11)28(19,26)27/h1-9,24H,(H2,19,26,27)(H,21,23,25)/b20-9+
InChIKeyPDCLXXFHICJBHV-AWQFTUOYSA-N
MW420.83 g/mol
LogP1.28
Rot. Bonds4

About 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide

4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide (PubChem CID 3119695) has the molecular formula C17H13ClN4O5S and a molecular weight of 420.83 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
PubChem CID3119695
Molecular FormulaC17H13ClN4O5S
Molecular Weight420.83 g/mol
Exact Mass420.03
IUPAC Name4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H13ClN4O5S/c18-10-2-1-3-12(8-10)22-16(24)14(15(23)21-17(22)25)9-20-11-4-6-13(7-5-11)28(19,26)27/h1-9,24H,(H2,19,26,27)(H,21,23,25)/b20-9+
InChIKeyPDCLXXFHICJBHV-AWQFTUOYSA-N
XLogP1.28
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 51.28
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

1-(3-chlorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1379781
4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
CID 4271038
2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135830794
methyl 2-chloro-5-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135628465
1-(3-chlorophenyl)-6-hydroxy-5-[[4-(morpholine-4-carbonyl)phenyl]iminomethyl]pyrimidine-2,4-dione
CID 135628500
[2-chloro-4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl] thiocyanate
CID 135628411
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4583946
6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 1087260
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844628
5-[(4-chlorophenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 1379774
6-hydroxy-1-phenyl-5-[(2,4,6-trichlorophenyl)iminomethyl]pyrimidine-2,4-dione
CID 4124584
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide (CID 3119695) is 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide?
The InChIKey is PDCLXXFHICJBHV-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H13ClN4O5S/c18-10-2-1-3-12(8-10)22-16(24)14(15(23)21-17(22)25)9-20-11-4-6-13(7-5-11)28(19,26)27/h1-9,24H,(H2,19,26,27)(H,21,23,25)/b20-9+.
What are the key properties of 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide?
4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide has a molecular weight of 420.83 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 3119695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).