[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C19H18N2O6S — CID 2639610

IUPAC[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIInChI=1S/C19H18N2O6S/c1-11-15-5-3-4-6-16(15)27-17(11)19(23)26-12(2)18(22)21-13-7-9-14(10-8-13)28(20,24)25/h3-10,12H,1-2H3,(H,21,22)(H2,20,24,25)/t12-/m1/s1
InChIKeyLCUDZTMZTQMAQT-GFCCVEGCSA-N
MW402.43 g/mol
LogP2.57
Rot. Bonds5

About [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2639610) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID2639610
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIInChI=1S/C19H18N2O6S/c1-11-15-5-3-4-6-16(15)27-17(11)19(23)26-12(2)18(22)21-13-7-9-14(10-8-13)28(20,24)25/h3-10,12H,1-2H3,(H,21,22)(H2,20,24,25)/t12-/m1/s1
InChIKeyLCUDZTMZTQMAQT-GFCCVEGCSA-N
XLogP2.57
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239318
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292218
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520011
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292178
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 2635258
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239292
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292203
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739005
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506354
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
CID 16539796
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2638307

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 2639610) is [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccccc12.
What is the InChIKey of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is LCUDZTMZTQMAQT-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-11-15-5-3-4-6-16(15)27-17(11)19(23)26-12(2)18(22)21-13-7-9-14(10-8-13)28(20,24)25/h3-10,12H,1-2H3,(H,21,22)(H2,20,24,25)/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2639610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).