[1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate

C18H16Cl2N2O5S — CID 91366680

IUPAC[1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate
SMILESCCC(=O)OC1C(=O)N(C)c2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N2O5S/c1-3-16(23)27-18-17(24)21(2)14-6-4-5-7-15(14)22(18)28(25,26)11-8-9-12(19)13(20)10-11/h4-10,18H,3H2,1-2H3
InChIKeyGQZJPFJXINTSKH-UHFFFAOYSA-N
MW443.31 g/mol
LogP3.44
Rot. Bonds4

About [1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate

[1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate (PubChem CID 91366680) has the molecular formula C18H16Cl2N2O5S and a molecular weight of 443.31 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate
PubChem CID91366680
Molecular FormulaC18H16Cl2N2O5S
Molecular Weight443.31 g/mol
Exact Mass442.02
IUPAC Name[1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate
SMILESCCC(=O)OC1C(=O)N(C)c2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N2O5S/c1-3-16(23)27-18-17(24)21(2)14-6-4-5-7-15(14)22(18)28(25,26)11-8-9-12(19)13(20)10-11/h4-10,18H,3H2,1-2H3
InChIKeyGQZJPFJXINTSKH-UHFFFAOYSA-N
XLogP3.44
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3,4-dichlorophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 66755963
2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetamide
CID 143492304
1-(3,4-dichlorophenyl)sulfonyl-5-ethoxypyrrolidin-2-one
CID 3086688
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid
CID 87401876
3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide
CID 110404586
ethyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3798120
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone
CID 66703452
1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide
CID 25106887
N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 11284009
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate?
The IUPAC name of [1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate (CID 91366680) is [1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate.
What is the SMILES notation for [1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate?
The canonical SMILES for [1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate is CCC(=O)OC1C(=O)N(C)c2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate?
The InChIKey is GQZJPFJXINTSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O5S/c1-3-16(23)27-18-17(24)21(2)14-6-4-5-7-15(14)22(18)28(25,26)11-8-9-12(19)13(20)10-11/h4-10,18H,3H2,1-2H3.
What are the key properties of [1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate?
[1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate has a molecular weight of 443.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate is sourced from PubChem (CID 91366680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).