methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate

C14H18N2O9S — CID 21103279

IUPACmethyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCCOC(=O)CN(C(CO)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O9S/c1-3-25-13(18)8-15(12(9-17)14(19)24-2)26(22,23)11-6-4-10(5-7-11)16(20)21/h4-7,12,17H,3,8-9H2,1-2H3
InChIKeyRGWGGYDTHPQJKE-UHFFFAOYSA-N
MW390.37 g/mol
LogP-0.32
Rot. Bonds9

About methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate

methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate (PubChem CID 21103279) has the molecular formula C14H18N2O9S and a molecular weight of 390.37 g/mol. Its IUPAC name is methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate
PubChem CID21103279
Molecular FormulaC14H18N2O9S
Molecular Weight390.37 g/mol
Exact Mass390.07
IUPAC Namemethyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCCOC(=O)CN(C(CO)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O9S/c1-3-25-13(18)8-15(12(9-17)14(19)24-2)26(22,23)11-6-4-10(5-7-11)16(20)21/h4-7,12,17H,3,8-9H2,1-2H3
InChIKeyRGWGGYDTHPQJKE-UHFFFAOYSA-N
XLogP-0.32
TPSA153.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396
ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100527321
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate
CID 100529557
methyl (2S)-2-[ethyl-(4-nitrophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 46930040
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 4154326
methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate
CID 100945411
ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 91730126
methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate
CID 70101184
5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid
CID 67577961
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate (CID 21103279) is methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate is CCOC(=O)CN(C(CO)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate?
The InChIKey is RGWGGYDTHPQJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O9S/c1-3-25-13(18)8-15(12(9-17)14(19)24-2)26(22,23)11-6-4-10(5-7-11)16(20)21/h4-7,12,17H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate?
methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate has a molecular weight of 390.37 g/mol, XLogP of -0.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 21103279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).