[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate

C14H12ClFN2O5S2 — CID 17469115

IUPAC[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate
SMILESCC(OC(=O)c1sccc1S(N)(=O)=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN2O5S2/c1-7(13(19)18-8-2-3-10(16)9(15)6-8)23-14(20)12-11(4-5-24-12)25(17,21)22/h2-7H,1H3,(H,18,19)(H2,17,21,22)
InChIKeyRWSUBUXXCGCQCF-UHFFFAOYSA-N
MW406.84 g/mol
LogP2.37
Rot. Bonds5

About [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate

[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate (PubChem CID 17469115) has the molecular formula C14H12ClFN2O5S2 and a molecular weight of 406.84 g/mol. Its IUPAC name is [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate
PubChem CID17469115
Molecular FormulaC14H12ClFN2O5S2
Molecular Weight406.84 g/mol
Exact Mass405.99
IUPAC Name[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate
SMILESCC(OC(=O)c1sccc1S(N)(=O)=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN2O5S2/c1-7(13(19)18-8-2-3-10(16)9(15)6-8)23-14(20)12-11(4-5-24-12)25(17,21)22/h2-7H,1H3,(H,18,19)(H2,17,21,22)
InChIKeyRWSUBUXXCGCQCF-UHFFFAOYSA-N
XLogP2.37
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578440
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2502378
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40753405
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735654
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 30826417
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7835026
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-difluorophenoxy)propanamide
CID 8578068
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955391
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855648
[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate
CID 42933081
2-(3-chloro-4-fluoroanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42912001

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate?
The IUPAC name of [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate (CID 17469115) is [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate.
What is the SMILES notation for [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate?
The canonical SMILES for [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate is CC(OC(=O)c1sccc1S(N)(=O)=O)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate?
The InChIKey is RWSUBUXXCGCQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O5S2/c1-7(13(19)18-8-2-3-10(16)9(15)6-8)23-14(20)12-11(4-5-24-12)25(17,21)22/h2-7H,1H3,(H,18,19)(H2,17,21,22).
What are the key properties of [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate?
[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate has a molecular weight of 406.84 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-sulfamoylthiophene-2-carboxylate is sourced from PubChem (CID 17469115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).