[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate

C18H19N3O9S — CID 4831684

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
SMILESCOc1ccc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H19N3O9S/c1-28-16-6-3-11(7-17(16)29-2)15(22)10-30-18(23)9-20-31(26,27)12-4-5-13(19)14(8-12)21(24)25/h3-8,20H,9-10,19H2,1-2H3
InChIKeyJEMOZYDLIOYVLW-UHFFFAOYSA-N
MW453.43 g/mol
LogP0.90
Rot. Bonds10

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate (PubChem CID 4831684) has the molecular formula C18H19N3O9S and a molecular weight of 453.43 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
PubChem CID4831684
Molecular FormulaC18H19N3O9S
Molecular Weight453.43 g/mol
Exact Mass453.08
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
SMILESCOc1ccc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H19N3O9S/c1-28-16-6-3-11(7-17(16)29-2)15(22)10-30-18(23)9-20-31(26,27)12-4-5-13(19)14(8-12)21(24)25/h3-8,20H,9-10,19H2,1-2H3
InChIKeyJEMOZYDLIOYVLW-UHFFFAOYSA-N
XLogP0.90
TPSA177.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3747735
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 4841722
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7909287
(2-anilino-2-oxoethyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 8664557
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 8664626
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
CID 4841721
2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea
CID 83115528
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234491
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363522
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 30995341

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate (CID 4831684) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate is COc1ccc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate?
The InChIKey is JEMOZYDLIOYVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O9S/c1-28-16-6-3-11(7-17(16)29-2)15(22)10-30-18(23)9-20-31(26,27)12-4-5-13(19)14(8-12)21(24)25/h3-8,20H,9-10,19H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate has a molecular weight of 453.43 g/mol, XLogP of 0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 4831684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).