[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate

C18H21N3O5S — CID 46619536

IUPAC[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate
SMILESCC(OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C18H21N3O5S/c1-12(26-18(23)13-6-4-8-15(10-13)21(2)3)17(22)20-14-7-5-9-16(11-14)27(19,24)25/h4-12H,1-3H3,(H,20,22)(H2,19,24,25)
InChIKeyFOALVKVKTVDSKZ-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.58
Rot. Bonds6

About [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate

[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate (PubChem CID 46619536) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate
PubChem CID46619536
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate
SMILESCC(OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C18H21N3O5S/c1-12(26-18(23)13-6-4-8-15(10-13)21(2)3)17(22)20-14-7-5-9-16(11-14)27(19,24)25/h4-12H,1-3H3,(H,20,22)(H2,19,24,25)
InChIKeyFOALVKVKTVDSKZ-UHFFFAOYSA-N
XLogP1.58
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260798
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-ethylbenzoate
CID 55416915
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55422080
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
CID 55315726
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732520
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260963
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518750
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790183
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 46629518
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518726
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 46629383

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate?
The IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate (CID 46619536) is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate?
The canonical SMILES for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate is CC(OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate?
The InChIKey is FOALVKVKTVDSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-12(26-18(23)13-6-4-8-15(10-13)21(2)3)17(22)20-14-7-5-9-16(11-14)27(19,24)25/h4-12H,1-3H3,(H,20,22)(H2,19,24,25).
What are the key properties of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate?
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate has a molecular weight of 391.45 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 46619536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).