2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate

C19H26N4O6S — CID 44579016

IUPAC2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
SMILESCc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccccc2N)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N4O6S/c1-13-11-22(18(26)21-16(13)24)12-23(9-10-29-17(25)19(2,3)4)30(27,28)15-8-6-5-7-14(15)20/h5-8,11H,9-10,12,20H2,1-4H3,(H,21,24,26)
InChIKeyLWBNMRKVXSWUDV-UHFFFAOYSA-N
MW438.51 g/mol
LogP0.66
Rot. Bonds7

About 2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate

2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate (PubChem CID 44579016) has the molecular formula C19H26N4O6S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
PubChem CID44579016
Molecular FormulaC19H26N4O6S
Molecular Weight438.51 g/mol
Exact Mass438.16
IUPAC Name2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate
SMILESCc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccccc2N)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N4O6S/c1-13-11-22(18(26)21-16(13)24)12-23(9-10-29-17(25)19(2,3)4)30(27,28)15-8-6-5-7-14(15)20/h5-8,11H,9-10,12,20H2,1-4H3,(H,21,24,26)
InChIKeyLWBNMRKVXSWUDV-UHFFFAOYSA-N
XLogP0.66
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate (CID 44579016) is 2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate is Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccccc2N)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate?
The InChIKey is LWBNMRKVXSWUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6S/c1-13-11-22(18(26)21-16(13)24)12-23(9-10-29-17(25)19(2,3)4)30(27,28)15-8-6-5-7-14(15)20/h5-8,11H,9-10,12,20H2,1-4H3,(H,21,24,26).
What are the key properties of 2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate?
2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate has a molecular weight of 438.51 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)sulfonyl-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]amino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 44579016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).