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

C28H29BrN4O5S — CID 137070474

IUPAC4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)ccc1/N=C/c1c(O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)c(=O)[nH]c1=O
InChIInChI=1S/C28H29BrN4O5S/c1-15-6-20(39(30,37)38)3-4-23(15)31-14-21-25(34)32-27(36)33(26(21)35)24-5-2-19(10-22(24)29)28-11-16-7-17(12-28)9-18(8-16)13-28/h2-6,10,14,16-18,35H,7-9,11-13H2,1H3,(H2,30,37,38)(H,32,34,36)/b31-14+
InChIKeyQNGIPDRFKAAVPZ-XAZZYMPDSA-N
MW613.53 g/mol
LogP4.17
Rot. Bonds5

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

4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide (PubChem CID 137070474) has the molecular formula C28H29BrN4O5S and a molecular weight of 613.53 g/mol. Its IUPAC name is 4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
PubChem CID137070474
Molecular FormulaC28H29BrN4O5S
Molecular Weight613.53 g/mol
Exact Mass612.10
IUPAC Name4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)ccc1/N=C/c1c(O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)c(=O)[nH]c1=O
InChIInChI=1S/C28H29BrN4O5S/c1-15-6-20(39(30,37)38)3-4-23(15)31-14-21-25(34)32-27(36)33(26(21)35)24-5-2-19(10-22(24)29)28-11-16-7-17(12-28)9-18(8-16)13-28/h2-6,10,14,16-18,35H,7-9,11-13H2,1H3,(H2,30,37,38)(H,32,34,36)/b31-14+
InChIKeyQNGIPDRFKAAVPZ-XAZZYMPDSA-N
XLogP4.17
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.53
LogP ≤ 54.17
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-[4-(1-adamantyl)-2-bromophenyl]-5-[(2-bromophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137070626
4-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide
CID 1226968
5-[[5-(1-adamantyl)-2-bromophenyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 137070247
5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 5226530
4-[[1-[4-(1-adamantyl)phenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-benzylbenzenesulfonamide
CID 137070407
4-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide
CID 137073647
1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3312623
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
1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137070839
1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137074171
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 1377896
1-(2,4-dimethylphenyl)-6-hydroxy-5-(methyliminomethyl)pyrimidine-2,4-dione
CID 4647893

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide?
The IUPAC name of 4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide (CID 137070474) is 4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide is Cc1cc(S(N)(=O)=O)ccc1/N=C/c1c(O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2Br)c(=O)[nH]c1=O.
What is the InChIKey of 4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide?
The InChIKey is QNGIPDRFKAAVPZ-XAZZYMPDSA-N. The full InChI is InChI=1S/C28H29BrN4O5S/c1-15-6-20(39(30,37)38)3-4-23(15)31-14-21-25(34)32-27(36)33(26(21)35)24-5-2-19(10-22(24)29)28-11-16-7-17(12-28)9-18(8-16)13-28/h2-6,10,14,16-18,35H,7-9,11-13H2,1H3,(H2,30,37,38)(H,32,34,36)/b31-14+.
What are the key properties of 4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide?
4-[[1-[4-(1-adamantyl)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide has a molecular weight of 613.53 g/mol, XLogP of 4.17, 5 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)-2-bromophenyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-methylbenzenesulfonamide is sourced from PubChem (CID 137070474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).