[3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate

C20H23N3O7S — CID 24677730

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIInChI=1S/C20H23N3O7S/c1-21(2)31(27,28)17-5-3-4-15(12-17)14-30-20(24)18-13-16(23(25)26)6-7-19(18)22-8-10-29-11-9-22/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyXKSCEGIHWGRUQX-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.04
Rot. Bonds7

About [3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate

[3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 24677730) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID24677730
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIInChI=1S/C20H23N3O7S/c1-21(2)31(27,28)17-5-3-4-15(12-17)14-30-20(24)18-13-16(23(25)26)6-7-19(18)22-8-10-29-11-9-22/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyXKSCEGIHWGRUQX-UHFFFAOYSA-N
XLogP2.04
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Morpholin-4-yl-5-nitro-benzoic acid 4-methylsulfanyl-benzyl ester
CID 7404291
Methyl 2-(4-benzylpiperazin-1-yl)-5-nitrobenzoate
CID 2764311
5-(benzenesulfonamido)-2-(2,6-dimethylmorpholin-4-yl)benzoic Acid
CID 2804700
Ethyl 2-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 2392189
Methyl 5-{[(4-isopropylphenyl)sulfonyl]amino}-2-morpholinobenzoate
CID 2810085
[2-(4-Fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 5059869
[2-(4-Ethylphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404129
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404270
Phenacyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404285
(2,5-Dimethylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 9105468
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959065

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate (CID 24677730) is [3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate is CN(C)S(=O)(=O)c1cccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is XKSCEGIHWGRUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-21(2)31(27,28)17-5-3-4-15(12-17)14-30-20(24)18-13-16(23(25)26)6-7-19(18)22-8-10-29-11-9-22/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate?
[3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 449.49 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 24677730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).