[3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate

C19H21N3O7S — CID 4850229

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H21N3O7S/c1-21(2)30(27,28)17-5-3-4-14(12-17)13-29-18(23)10-11-20-19(24)15-6-8-16(9-7-15)22(25)26/h3-9,12H,10-11,13H2,1-2H3,(H,20,24)
InChIKeyWVZIOWZVJCPVOK-UHFFFAOYSA-N
MW435.46 g/mol
LogP1.71
Rot. Bonds9

About [3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate

[3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 4850229) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID4850229
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H21N3O7S/c1-21(2)30(27,28)17-5-3-4-14(12-17)13-29-18(23)10-11-20-19(24)15-6-8-16(9-7-15)22(25)26/h3-9,12H,10-11,13H2,1-2H3,(H,20,24)
InChIKeyWVZIOWZVJCPVOK-UHFFFAOYSA-N
XLogP1.71
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(Benzoyloxy)ethyl]-4-nitrobenzamide
CID 2245599
Methyl 4-[(3-{4-[(ethylamino)sulfonyl]phenyl}propanoyl)amino]benzoate
CID 2242819
[2-(2-Methoxyethylamino)-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 5154085
(4-Nitrophenyl)methyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 16264831
Ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate
CID 164612156
Tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate
CID 164627639
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2348147
2-[(4-Nitrobenzoyl)amino]ethyl 4-nitrobenzoate
CID 2726054
4-[[[3-(4-Morpholinylsulfonyl)phenyl]-oxomethyl]amino]benzoic acid ethyl ester
CID 1081951
Ethyl 4-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
CID 4851404
Ethyl 4-[1-(benzenesulfonyl)piperidine-4-amido]benzoate
CID 1077711
(4-Nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2410123

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate (CID 4850229) is [3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate is CN(C)S(=O)(=O)c1cccc(COC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is WVZIOWZVJCPVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-21(2)30(27,28)17-5-3-4-14(12-17)13-29-18(23)10-11-20-19(24)15-6-8-16(9-7-15)22(25)26/h3-9,12H,10-11,13H2,1-2H3,(H,20,24).
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate?
[3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 435.46 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 4850229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).