(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

C20H22N2O8S — CID 55475808

IUPAC(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C20H22N2O8S/c1-28-19-9-6-16(22(24)25)11-15(19)13-30-20(23)14-4-7-18(8-5-14)31(26,27)21-12-17-3-2-10-29-17/h4-9,11,17,21H,2-3,10,12-13H2,1H3
InChIKeyKCOUYEHQTLGDKQ-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.42
Rot. Bonds9

About (2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 55475808) has the molecular formula C20H22N2O8S and a molecular weight of 450.47 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID55475808
Molecular FormulaC20H22N2O8S
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Name(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C20H22N2O8S/c1-28-19-9-6-16(22(24)25)11-15(19)13-30-20(23)14-4-7-18(8-5-14)31(26,27)21-12-17-3-2-10-29-17/h4-9,11,17,21H,2-3,10,12-13H2,1H3
InChIKeyKCOUYEHQTLGDKQ-UHFFFAOYSA-N
XLogP2.42
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
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-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 42066685
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983105
(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46509010
2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 17147099
4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 41300869
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42902801
3-iodo-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1248695
[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983106
3-[[(3-nitrobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 24539929
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46528826
(4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 99799010

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of (2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 55475808) is (2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for (2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is COc1ccc([N+](=O)[O-])cc1COC(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of (2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is KCOUYEHQTLGDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8S/c1-28-19-9-6-16(22(24)25)11-15(19)13-30-20(23)14-4-7-18(8-5-14)31(26,27)21-12-17-3-2-10-29-17/h4-9,11,17,21H,2-3,10,12-13H2,1H3.
What are the key properties of (2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 450.47 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 55475808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).