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

C20H20N4O5S — CID 1226968

IUPAC4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3C)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C20H20N4O5S/c1-11-4-5-14(8-12(11)2)24-19(26)16(18(25)23-20(24)27)10-22-17-7-6-15(9-13(17)3)30(21,28)29/h4-10,26H,1-3H3,(H2,21,28,29)(H,23,25,27)/b22-10+
InChIKeyFSTRJHQBNRGGIV-LSHDLFTRSA-N
MW428.47 g/mol
LogP1.55
Rot. Bonds4

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

4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide (PubChem CID 1226968) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
PubChem CID1226968
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3C)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C20H20N4O5S/c1-11-4-5-14(8-12(11)2)24-19(26)16(18(25)23-20(24)27)10-22-17-7-6-15(9-13(17)3)30(21,28)29/h4-10,26H,1-3H3,(H2,21,28,29)(H,23,25,27)/b22-10+
InChIKeyFSTRJHQBNRGGIV-LSHDLFTRSA-N
XLogP1.55
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.55
H-Bond Donors ≤ 53
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-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide?
The IUPAC name of 4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide (CID 1226968) is 4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide is Cc1ccc(-n2c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3C)c(=O)[nH]c2=O)cc1C.
What is the InChIKey of 4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide?
The InChIKey is FSTRJHQBNRGGIV-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-11-4-5-14(8-12(11)2)24-19(26)16(18(25)23-20(24)27)10-22-17-7-6-15(9-13(17)3)30(21,28)29/h4-10,26H,1-3H3,(H2,21,28,29)(H,23,25,27)/b22-10+.
What are the key properties of 4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide?
4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide has a molecular weight of 428.47 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide is sourced from PubChem (CID 1226968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).