methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate

C17H18N2O7S2 — CID 100518837

IUPACmethyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
SMILESCOC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H18N2O7S2/c1-25-16-9-4-12(19(21)22)10-15(16)18(11-17(20)26-2)28(23,24)14-7-5-13(27-3)6-8-14/h4-10H,11H2,1-3H3
InChIKeyZBNLQFXLRILCEL-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.69
Rot. Bonds8

About methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate

methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate (PubChem CID 100518837) has the molecular formula C17H18N2O7S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
PubChem CID100518837
Molecular FormulaC17H18N2O7S2
Molecular Weight426.47 g/mol
Exact Mass426.06
IUPAC Namemethyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
SMILESCOC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H18N2O7S2/c1-25-16-9-4-12(19(21)22)10-15(16)18(11-17(20)26-2)28(23,24)14-7-5-13(27-3)6-8-14/h4-10H,11H2,1-3H3
InChIKeyZBNLQFXLRILCEL-UHFFFAOYSA-N
XLogP2.69
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100518825
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072
methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
CID 50894037
ethyl 2-(2-methoxy-5-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517701
ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100527321
ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517631
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197
N-[4-[ethyl-(2-methoxy-5-nitrophenyl)sulfamoyl]phenyl]acetamide
CID 100500433
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide
CID 28591624
propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate
CID 50893989
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate?
The IUPAC name of methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate (CID 100518837) is methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate.
What is the SMILES notation for methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate?
The canonical SMILES for methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate is COC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate?
The InChIKey is ZBNLQFXLRILCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S2/c1-25-16-9-4-12(19(21)22)10-15(16)18(11-17(20)26-2)28(23,24)14-7-5-13(27-3)6-8-14/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate?
methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate has a molecular weight of 426.47 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate is sourced from PubChem (CID 100518837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).