4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide

C34H34N4O5S — CID 137070407

IUPAC4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide
SMILESO=c1[nH]c(=O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C34H34N4O5S/c39-31-30(21-35-27-8-12-29(13-9-27)44(42,43)36-20-22-4-2-1-3-5-22)32(40)38(33(41)37-31)28-10-6-26(7-11-28)34-17-23-14-24(18-34)16-25(15-23)19-34/h1-13,21,23-25,36,40H,14-20H2,(H,37,39,41)/b35-21+
InChIKeyWQYIBGLLGDUIKL-XICOUIIWSA-N
MW610.74 g/mol
LogP4.93
Rot. Bonds8

About 4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide

4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide (PubChem CID 137070407) has the molecular formula C34H34N4O5S and a molecular weight of 610.74 g/mol. Its IUPAC name is 4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide
PubChem CID137070407
Molecular FormulaC34H34N4O5S
Molecular Weight610.74 g/mol
Exact Mass610.22
IUPAC Name4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide
SMILESO=c1[nH]c(=O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C34H34N4O5S/c39-31-30(21-35-27-8-12-29(13-9-27)44(42,43)36-20-22-4-2-1-3-5-22)32(40)38(33(41)37-31)28-10-6-26(7-11-28)34-17-23-14-24(18-34)16-25(15-23)19-34/h1-13,21,23-25,36,40H,14-20H2,(H,37,39,41)/b35-21+
InChIKeyWQYIBGLLGDUIKL-XICOUIIWSA-N
XLogP4.93
TPSA133.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.74
LogP ≤ 54.93
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

6-hydroxy-5-[(4-morpholin-4-ylsulfonylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2878941
6-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 137070163
N-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]adamantane-1-carboxamide
CID 3119719
5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 137070247
N-benzyl-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1353688
4-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
CID 3119695
4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
CID 137070474
6-hydroxy-5-[(3-methylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2840891
6-hydroxy-5-[[4-(2-hydroxyethylsulfonyl)phenyl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 1087260
1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea
CID 137070418
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
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-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide?
The IUPAC name of 4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide (CID 137070407) is 4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide?
The canonical SMILES for 4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide is O=c1[nH]c(=O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of 4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide?
The InChIKey is WQYIBGLLGDUIKL-XICOUIIWSA-N. The full InChI is InChI=1S/C34H34N4O5S/c39-31-30(21-35-27-8-12-29(13-9-27)44(42,43)36-20-22-4-2-1-3-5-22)32(40)38(33(41)37-31)28-10-6-26(7-11-28)34-17-23-14-24(18-34)16-25(15-23)19-34/h1-13,21,23-25,36,40H,14-20H2,(H,37,39,41)/b35-21+.
What are the key properties of 4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide?
4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide has a molecular weight of 610.74 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide is sourced from PubChem (CID 137070407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).