(2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

C21H24N4O7S — CID 31772089

IUPAC(2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C
InChIInChI=1S/C21H24N4O7S/c1-23(2)33(29,30)16-6-7-18-17(12-16)22-20(24(18)3)9-10-21(26)32-13-14-11-15(25(27)28)5-8-19(14)31-4/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyOADGCSRDSNFRSE-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.42
Rot. Bonds9

About (2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

(2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (PubChem CID 31772089) has the molecular formula C21H24N4O7S and a molecular weight of 476.51 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
PubChem CID31772089
Molecular FormulaC21H24N4O7S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Name(2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C
InChIInChI=1S/C21H24N4O7S/c1-23(2)33(29,30)16-6-7-18-17(12-16)22-20(24(18)3)9-10-21(26)32-13-14-11-15(25(27)28)5-8-19(14)31-4/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyOADGCSRDSNFRSE-UHFFFAOYSA-N
XLogP2.42
TPSA133.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.42
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

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55448595
N-[(2S)-1-aminopropan-2-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methylpropanamide
CID 129414976
N-(3,5-dimethoxyphenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 30878815
ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27909818
N,N,1-trimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)benzimidazole-5-sulfonamide
CID 119401535
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 27780653
(5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55378603
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 25334806
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 40606681
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-methylphenyl)propanamide
CID 24580395
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentan-2-ylpropanamide
CID 17479981
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55309258

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The IUPAC name of (2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (CID 31772089) is (2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The canonical SMILES for (2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is COc1ccc([N+](=O)[O-])cc1COC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C.
What is the InChIKey of (2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The InChIKey is OADGCSRDSNFRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O7S/c1-23(2)33(29,30)16-6-7-18-17(12-16)22-20(24(18)3)9-10-21(26)32-13-14-11-15(25(27)28)5-8-19(14)31-4/h5-8,11-12H,9-10,13H2,1-4H3.
What are the key properties of (2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
(2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate has a molecular weight of 476.51 g/mol, XLogP of 2.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 31772089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).