methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate

C13H16ClN3O9S — CID 87525103

IUPACmethyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])ccc(N(CCCl)C(C)OS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O9S/c1-8(26-27(3,23)24)15(7-6-14)10-5-4-9(16(19)20)11(13(18)25-2)12(10)17(21)22/h4-5,8H,6-7H2,1-3H3
InChIKeyALYRKSXILZYOMS-UHFFFAOYSA-N
MW425.80 g/mol
LogP1.66
Rot. Bonds9

About methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate

methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate (PubChem CID 87525103) has the molecular formula C13H16ClN3O9S and a molecular weight of 425.80 g/mol. Its IUPAC name is methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate
PubChem CID87525103
Molecular FormulaC13H16ClN3O9S
Molecular Weight425.80 g/mol
Exact Mass425.03
IUPAC Namemethyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])ccc(N(CCCl)C(C)OS(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O9S/c1-8(26-27(3,23)24)15(7-6-14)10-5-4-9(16(19)20)11(13(18)25-2)12(10)17(21)22/h4-5,8H,6-7H2,1-3H3
InChIKeyALYRKSXILZYOMS-UHFFFAOYSA-N
XLogP1.66
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.80
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate
CID 10832694
CID 87874380
CID 87874380
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227
methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate
CID 171016970
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404218
methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate
CID 50896714
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 87543716
methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate
CID 172969892
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate
CID 55146227

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate?
The IUPAC name of methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate (CID 87525103) is methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate.
What is the SMILES notation for methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate?
The canonical SMILES for methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate is COC(=O)c1c([N+](=O)[O-])ccc(N(CCCl)C(C)OS(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate?
The InChIKey is ALYRKSXILZYOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O9S/c1-8(26-27(3,23)24)15(7-6-14)10-5-4-9(16(19)20)11(13(18)25-2)12(10)17(21)22/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate?
methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate has a molecular weight of 425.80 g/mol, XLogP of 1.66, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloroethyl(1-methylsulfonyloxyethyl)amino]-2,6-dinitrobenzoate is sourced from PubChem (CID 87525103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).