[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate

C26H30N4O7S — CID 25038221

IUPAC[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3cc(=O)n(C)c(=O)n3C)c2)cc1
InChIInChI=1S/C26H30N4O7S/c1-5-6-7-18-9-11-19(12-10-18)28-38(35,36)20-13-8-17(2)21(14-20)25(33)37-16-23(31)27-22-15-24(32)30(4)26(34)29(22)3/h8-15,28H,5-7,16H2,1-4H3,(H,27,31)
InChIKeyLTMPVZZQJVJFQN-UHFFFAOYSA-N
MW542.61 g/mol
LogP2.33
Rot. Bonds10

About [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate (PubChem CID 25038221) has the molecular formula C26H30N4O7S and a molecular weight of 542.61 g/mol. Its IUPAC name is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Name[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate
PubChem CID25038221
Molecular FormulaC26H30N4O7S
Molecular Weight542.61 g/mol
Exact Mass542.18
IUPAC Name[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3cc(=O)n(C)c(=O)n3C)c2)cc1
InChIInChI=1S/C26H30N4O7S/c1-5-6-7-18-9-11-19(12-10-18)28-38(35,36)20-13-8-17(2)21(14-20)25(33)37-16-23(31)27-22-15-24(32)30(4)26(34)29(22)3/h8-15,28H,5-7,16H2,1-4H3,(H,27,31)
InChIKeyLTMPVZZQJVJFQN-UHFFFAOYSA-N
XLogP2.33
TPSA145.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate with MolForge

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Related Compounds

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25037336
5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate
CID 7040597
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 25041525
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 23932575
4-[[5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 25331651
5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 97185318
5-[(4-butylphenyl)sulfamoyl]-2-chlorobenzamide
CID 78785926
[2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate
CID 4646786
5-[(4-butylphenyl)sulfamoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 40795564
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-[(4-butylphenyl)sulfamoyl]-2-methylbenzamide
CID 55948548
N-(4-butylphenyl)-4-methyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 53257718
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 23991410

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate?
The IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate (CID 25038221) is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate?
The canonical SMILES for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate is CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3cc(=O)n(C)c(=O)n3C)c2)cc1.
What is the InChIKey of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate?
The InChIKey is LTMPVZZQJVJFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7S/c1-5-6-7-18-9-11-19(12-10-18)28-38(35,36)20-13-8-17(2)21(14-20)25(33)37-16-23(31)27-22-15-24(32)30(4)26(34)29(22)3/h8-15,28H,5-7,16H2,1-4H3,(H,27,31).
What are the key properties of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate?
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate has a molecular weight of 542.61 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 25038221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).