[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate

C18H20ClN3O7S2 — CID 55422080

IUPAC[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C18H20ClN3O7S2/c1-11(17(23)21-13-5-4-6-14(10-13)30(20,25)26)29-18(24)12-7-8-15(19)16(9-12)31(27,28)22(2)3/h4-11H,1-3H3,(H,21,23)(H2,20,25,26)
InChIKeyFILWPNIGZDPZHP-UHFFFAOYSA-N
MW489.96 g/mol
LogP1.42
Rot. Bonds7

About [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate

[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate (PubChem CID 55422080) has the molecular formula C18H20ClN3O7S2 and a molecular weight of 489.96 g/mol. Its IUPAC name is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
PubChem CID55422080
Molecular FormulaC18H20ClN3O7S2
Molecular Weight489.96 g/mol
Exact Mass489.04
IUPAC Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C18H20ClN3O7S2/c1-11(17(23)21-13-5-4-6-14(10-13)30(20,25)26)29-18(24)12-7-8-15(19)16(9-12)31(27,28)22(2)3/h4-11H,1-3H3,(H,21,23)(H2,20,25,26)
InChIKeyFILWPNIGZDPZHP-UHFFFAOYSA-N
XLogP1.42
TPSA152.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 30826417
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 46789818
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate
CID 46619536
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-ethylbenzoate
CID 55416915
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790183
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732520
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 42901793
[(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
[(2R)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823667
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942718

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate (CID 55422080) is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate is CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)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] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The InChIKey is FILWPNIGZDPZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O7S2/c1-11(17(23)21-13-5-4-6-14(10-13)30(20,25)26)29-18(24)12-7-8-15(19)16(9-12)31(27,28)22(2)3/h4-11H,1-3H3,(H,21,23)(H2,20,25,26).
What are the key properties of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate has a molecular weight of 489.96 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 55422080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).