benzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate

C18H17N3O6S — CID 154361009

IUPACbenzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)OCc1ccccc1
InChIInChI=1S/C18H17N3O6S/c22-16(27-11-12-4-2-1-3-5-12)8-9-19-28(25,26)13-6-7-14-15(10-13)21-18(24)17(23)20-14/h1-7,10,19H,8-9,11H2,(H,20,23)(H,21,24)
InChIKeyHWBXNIHUMIHSEQ-UHFFFAOYSA-N
MW403.42 g/mol
LogP0.63
Rot. Bonds7

About benzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate

benzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate (PubChem CID 154361009) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is benzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate
PubChem CID154361009
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Namebenzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)OCc1ccccc1
InChIInChI=1S/C18H17N3O6S/c22-16(27-11-12-4-2-1-3-5-12)8-9-19-28(25,26)13-6-7-14-15(10-13)21-18(24)17(23)20-14/h1-7,10,19H,8-9,11H2,(H,20,23)(H,21,24)
InChIKeyHWBXNIHUMIHSEQ-UHFFFAOYSA-N
XLogP0.63
TPSA138.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]acetate
CID 31068036
benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463
2,3-dioxo-N-(4-phenylbutyl)-1,4-dihydroquinoxaline-6-sulfonamide
CID 24622217
(4-phenylphenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913084
2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]acetic acid
CID 2064173
(4-chlorophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913012
2-oxo-N-(2-phenylethyl)-1,3-dihydrobenzimidazole-5-sulfonamide
CID 3157364
(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16577982
3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoate
CID 2207002
(4-fluorophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982280
(4-phenylphenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 18226800
(4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 42965943

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate?
The IUPAC name of benzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate (CID 154361009) is benzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate.
What is the SMILES notation for benzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate?
The canonical SMILES for benzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate is O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate?
The InChIKey is HWBXNIHUMIHSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c22-16(27-11-12-4-2-1-3-5-12)8-9-19-28(25,26)13-6-7-14-15(10-13)21-18(24)17(23)20-14/h1-7,10,19H,8-9,11H2,(H,20,23)(H,21,24).
What are the key properties of benzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate?
benzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate has a molecular weight of 403.42 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]propanoate is sourced from PubChem (CID 154361009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).