methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate

C19H20N2O8S — CID 100539883

IUPACmethyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate
SMILESCOC(=O)CN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C19H20N2O8S/c1-12-8-9-14(21(24)25)10-17(12)30(26,27)20(11-18(22)28-3)16-7-5-6-15(13(16)2)19(23)29-4/h5-10H,11H2,1-4H3
InChIKeyMCWVSYJCJTVYNG-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.37
Rot. Bonds7

About methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate

methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate (PubChem CID 100539883) has the molecular formula C19H20N2O8S and a molecular weight of 436.44 g/mol. Its IUPAC name is methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate
PubChem CID100539883
Molecular FormulaC19H20N2O8S
Molecular Weight436.44 g/mol
Exact Mass436.09
IUPAC Namemethyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate
SMILESCOC(=O)CN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C19H20N2O8S/c1-12-8-9-14(21(24)25)10-17(12)30(26,27)20(11-18(22)28-3)16-7-5-6-15(13(16)2)19(23)29-4/h5-10H,11H2,1-4H3
InChIKeyMCWVSYJCJTVYNG-UHFFFAOYSA-N
XLogP2.37
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.37
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

methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100540372
2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100540021
2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100538838
ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100536678
methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100541205
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197
2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100539643
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
CID 50894140
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate
CID 100505339
methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate
CID 100504404

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate (CID 100539883) is methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate is COC(=O)CN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate?
The InChIKey is MCWVSYJCJTVYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O8S/c1-12-8-9-14(21(24)25)10-17(12)30(26,27)20(11-18(22)28-3)16-7-5-6-15(13(16)2)19(23)29-4/h5-10H,11H2,1-4H3.
What are the key properties of methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate?
methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate has a molecular weight of 436.44 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate is sourced from PubChem (CID 100539883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).