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

C17H13FN4O5S — CID 3274803

IUPAC4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H13FN4O5S/c18-10-1-5-12(6-2-10)22-16(24)14(15(23)21-17(22)25)9-20-11-3-7-13(8-4-11)28(19,26)27/h1-9,24H,(H2,19,26,27)(H,21,23,25)/b20-9+
InChIKeyGRMGJFJDRZOPMF-AWQFTUOYSA-N
MW404.38 g/mol
LogP0.77
Rot. Bonds4

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

4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide (PubChem CID 3274803) has the molecular formula C17H13FN4O5S and a molecular weight of 404.38 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
PubChem CID3274803
Molecular FormulaC17H13FN4O5S
Molecular Weight404.38 g/mol
Exact Mass404.06
IUPAC Name4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H13FN4O5S/c18-10-1-5-12(6-2-10)22-16(24)14(15(23)21-17(22)25)9-20-11-3-7-13(8-4-11)28(19,26)27/h1-9,24H,(H2,19,26,27)(H,21,23,25)/b20-9+
InChIKeyGRMGJFJDRZOPMF-AWQFTUOYSA-N
XLogP0.77
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 50.77
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

N-methyl-4-({(Z)-[1-(3-methylphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}amino)benzenesulfonamide
CID 1087263
N,N-diethyl-4-{[(2,4,6-trioxo-1-phenyltetrahydro-5(2H)-pyrimidinylidene)methyl]amino}benzenesulfonamide
CID 2879271
4-{[(1-(4-methylphenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}benzenesulfonamide
CID 3119709
N,N-Dimethyl-4-[(2,4,6-trioxo-1-p-tolyl-tetrahydro-pyrimidin-5-ylidenemethyl)-amino]-benzenesulfonamide
CID 3119711
4-{[(4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]amino}benzenesulfonamide
CID 1888233
4-{[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}benzenesulfonamide
CID 352086
4-((1,3-Dimethyl-2,4,6-trioxo-tetrahydropyrimidin-5(6H)-ylidene)methylamino)benzene-sulfonamide (2e)
CID 136286677
4-({(Z)-[1-(3-methylphenyl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}amino)benzenesulfonamide
CID 1087262
4-[(1,3-Dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methylamino]benzenesulfonamide
CID 1224671
4-{[(2,4,6-trioxo-1-phenyltetrahydro-5(2H)-pyrimidinylidene)methyl]amino}benzenesulfonamide
CID 1792869
4-{[(1-ethyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]amino}benzenesulfonamide
CID 2190255
N-Methyl-4-[(2,4,6-trioxo-1-p-tolyl-tetrahydro-pyrimidin-5-ylidenemethyl)-amino]-benzenesulfonamide
CID 3119710

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide (CID 3274803) is 4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide?
The InChIKey is GRMGJFJDRZOPMF-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H13FN4O5S/c18-10-1-5-12(6-2-10)22-16(24)14(15(23)21-17(22)25)9-20-11-3-7-13(8-4-11)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-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide?
4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide has a molecular weight of 404.38 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 3274803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).