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

C19H17ClN4O5S — CID 4271038

IUPAC4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H17ClN4O5S/c1-23(2)30(28,29)15-8-6-13(7-9-15)21-11-16-17(25)22-19(27)24(18(16)26)14-5-3-4-12(20)10-14/h3-11,26H,1-2H3,(H,22,25,27)/b21-11+
InChIKeyLDCRENLLTXUHLB-SRZZPIQSSA-N
MW448.89 g/mol
LogP1.89
Rot. Bonds5

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

4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide (PubChem CID 4271038) has the molecular formula C19H17ClN4O5S and a molecular weight of 448.89 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
PubChem CID4271038
Molecular FormulaC19H17ClN4O5S
Molecular Weight448.89 g/mol
Exact Mass448.06
IUPAC Name4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C19H17ClN4O5S/c1-23(2)30(28,29)15-8-6-13(7-9-15)21-11-16-17(25)22-19(27)24(18(16)26)14-5-3-4-12(20)10-14/h3-11,26H,1-2H3,(H,22,25,27)/b21-11+
InChIKeyLDCRENLLTXUHLB-SRZZPIQSSA-N
XLogP1.89
TPSA124.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide (CID 4271038) is 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=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]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LDCRENLLTXUHLB-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H17ClN4O5S/c1-23(2)30(28,29)15-8-6-13(7-9-15)21-11-16-17(25)22-19(27)24(18(16)26)14-5-3-4-12(20)10-14/h3-11,26H,1-2H3,(H,22,25,27)/b21-11+.
What are the key properties of 4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 448.89 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 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]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4271038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).