[2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate

C18H18N2O7S — CID 8984573

IUPAC[2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
SMILESC[C@H](C(=O)OCC(=O)N(C)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7S/c1-13(28(25,26)16-10-8-15(9-11-16)20(23)24)18(22)27-12-17(21)19(2)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeyDKPIDDDCTLKGFJ-CYBMUJFWSA-N
MW406.42 g/mol
LogP1.96
Rot. Bonds7

About [2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate

[2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate (PubChem CID 8984573) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
PubChem CID8984573
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
SMILESC[C@H](C(=O)OCC(=O)N(C)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7S/c1-13(28(25,26)16-10-8-15(9-11-16)20(23)24)18(22)27-12-17(21)19(2)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeyDKPIDDDCTLKGFJ-CYBMUJFWSA-N
XLogP1.96
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[Methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132270
(2-Anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
CID 9362063
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24687517
[1-(4-Methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 25162888
[2-(N-methylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495976
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate
CID 16531158
[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132223
[2-[Methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132269
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24686151
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24816552
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24982859
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24982943

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate (CID 8984573) is [2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate is C[C@H](C(=O)OCC(=O)N(C)c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
The InChIKey is DKPIDDDCTLKGFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-13(28(25,26)16-10-8-15(9-11-16)20(23)24)18(22)27-12-17(21)19(2)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3/t13-/m1/s1.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
[2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate has a molecular weight of 406.42 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate is sourced from PubChem (CID 8984573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).