2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate

C16H20N4O7S — CID 55377214

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C16H20N4O7S/c1-11-17-10-15(20(22)23)19(11)7-8-27-16(21)12-5-6-13(26-4)14(9-12)28(24,25)18(2)3/h5-6,9-10H,7-8H2,1-4H3
InChIKeyIZWPWSJIFDLWTB-UHFFFAOYSA-N
MW412.42 g/mol
LogP1.22
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate (PubChem CID 55377214) has the molecular formula C16H20N4O7S and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
PubChem CID55377214
Molecular FormulaC16H20N4O7S
Molecular Weight412.42 g/mol
Exact Mass412.11
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C16H20N4O7S/c1-11-17-10-15(20(22)23)19(11)7-8-27-16(21)12-5-6-13(26-4)14(9-12)28(24,25)18(2)3/h5-6,9-10H,7-8H2,1-4H3
InChIKeyIZWPWSJIFDLWTB-UHFFFAOYSA-N
XLogP1.22
TPSA133.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
CID 60592110
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 47065433
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate
CID 166207059
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
CID 165350326
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate
CID 47585429
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062933
2-(3-methylphenoxy)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973233
(4-methylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973283

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate (CID 55377214) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is IZWPWSJIFDLWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O7S/c1-11-17-10-15(20(22)23)19(11)7-8-27-16(21)12-5-6-13(26-4)14(9-12)28(24,25)18(2)3/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate has a molecular weight of 412.42 g/mol, XLogP of 1.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 55377214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).