[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate

C19H21N3O7S — CID 42901144

IUPAC[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O7S/c1-12-16(9-6-10-17(12)22(25)26)19(24)29-13(2)18(23)20-14-7-5-8-15(11-14)30(27,28)21(3)4/h5-11,13H,1-4H3,(H,20,23)
InChIKeyTVRSBOOWLVETIN-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.34
Rot. Bonds7

About [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate

[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (PubChem CID 42901144) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
PubChem CID42901144
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Name[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OC(C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O7S/c1-12-16(9-6-10-17(12)22(25)26)19(24)29-13(2)18(23)20-14-7-5-8-15(11-14)30(27,28)21(3)4/h5-11,13H,1-4H3,(H,20,23)
InChIKeyTVRSBOOWLVETIN-UHFFFAOYSA-N
XLogP2.34
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.34
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

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811653
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864249
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate
CID 8710068
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 8647619
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568279
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate
CID 41432182
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790183
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950162
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386933
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018615
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564235
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (CID 42901144) is [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OC(C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cccc1[N+](=O)[O-].
What is the InChIKey of [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is TVRSBOOWLVETIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-12-16(9-6-10-17(12)22(25)26)19(24)29-13(2)18(23)20-14-7-5-8-15(11-14)30(27,28)21(3)4/h5-11,13H,1-4H3,(H,20,23).
What are the key properties of [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 435.46 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 42901144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).