[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate

C17H19ClN4O7S — CID 42980604

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESCn1c(N)c(C(=O)COC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C17H19ClN4O7S/c1-21-15(19)14(16(25)22(2)17(21)26)12(23)9-29-13(24)6-7-20-30(27,28)11-5-3-4-10(18)8-11/h3-5,8,20H,6-7,9,19H2,1-2H3
InChIKeyAESFWDMQYSAWAO-UHFFFAOYSA-N
MW458.88 g/mol
LogP-0.59
Rot. Bonds8

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate (PubChem CID 42980604) has the molecular formula C17H19ClN4O7S and a molecular weight of 458.88 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
PubChem CID42980604
Molecular FormulaC17H19ClN4O7S
Molecular Weight458.88 g/mol
Exact Mass458.07
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESCn1c(N)c(C(=O)COC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C17H19ClN4O7S/c1-21-15(19)14(16(25)22(2)17(21)26)12(23)9-29-13(24)6-7-20-30(27,28)11-5-3-4-10(18)8-11/h3-5,8,20H,6-7,9,19H2,1-2H3
InChIKeyAESFWDMQYSAWAO-UHFFFAOYSA-N
XLogP-0.59
TPSA159.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2116723
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035928
[2-(1H-indol-3-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035639
methyl 1-[2-[3-[(3-chlorophenyl)sulfonylamino]propanoyloxy]acetyl]piperidine-4-carboxylate
CID 42982150
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035867
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2473330
(4-fluorophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982280
(4-bromophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982279
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360817
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035913
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2467735
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 7414322

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate (CID 42980604) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate is Cn1c(N)c(C(=O)COC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is AESFWDMQYSAWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O7S/c1-21-15(19)14(16(25)22(2)17(21)26)12(23)9-29-13(24)6-7-20-30(27,28)11-5-3-4-10(18)8-11/h3-5,8,20H,6-7,9,19H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 458.88 g/mol, XLogP of -0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 42980604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).