methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate

C11H14N2O7S — CID 43408385

IUPACmethyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C11H14N2O7S/c1-12(7-11(14)20-3)21(17,18)10-6-8(13(15)16)4-5-9(10)19-2/h4-6H,7H2,1-3H3
InChIKeyKGIAWKRBGOQPNM-UHFFFAOYSA-N
MW318.31 g/mol
LogP0.40
Rot. Bonds6

About methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate

methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate (PubChem CID 43408385) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
PubChem CID43408385
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Namemethyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C11H14N2O7S/c1-12(7-11(14)20-3)21(17,18)10-6-8(13(15)16)4-5-9(10)19-2/h4-6H,7H2,1-3H3
InChIKeyKGIAWKRBGOQPNM-UHFFFAOYSA-N
XLogP0.40
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.40
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

N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 115776368
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate
CID 43407682
methyl 2-[(3-amino-4-methoxyphenyl)sulfonyl-methylamino]acetate
CID 29277374
N-(1-aminopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 119982430
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetate
CID 7473070
N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 63224457
methyl 2-[(4-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetate
CID 43422565
methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
CID 100518837
2-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-5-nitrobenzamide
CID 9106447
2-(2-chloro-4-nitrophenoxy)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]acetamide
CID 35139385

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate (CID 43408385) is methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate?
The InChIKey is KGIAWKRBGOQPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-12(7-11(14)20-3)21(17,18)10-6-8(13(15)16)4-5-9(10)19-2/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate?
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate has a molecular weight of 318.31 g/mol, XLogP of 0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 43408385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).