[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

C19H14ClFN2O5S2 — CID 16539393

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H14ClFN2O5S2/c20-14-10-12(7-8-15(14)21)22-17(24)11-28-19(25)13-4-1-2-5-16(13)23-30(26,27)18-6-3-9-29-18/h1-10,23H,11H2,(H,22,24)
InChIKeyIJCJXGKVLDMERK-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.14
Rot. Bonds7

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 16539393) has the molecular formula C19H14ClFN2O5S2 and a molecular weight of 468.92 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID16539393
Molecular FormulaC19H14ClFN2O5S2
Molecular Weight468.92 g/mol
Exact Mass468.00
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H14ClFN2O5S2/c20-14-10-12(7-8-15(14)21)22-17(24)11-28-19(25)13-4-1-2-5-16(13)23-30(26,27)18-6-3-9-29-18/h1-10,23H,11H2,(H,22,24)
InChIKeyIJCJXGKVLDMERK-UHFFFAOYSA-N
XLogP4.14
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
[2-(4-chlorophenyl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2380169
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate
CID 7857721
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25041255
(2-amino-2-oxoethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620159
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620113
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 7371081
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25039023
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620126
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691735
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7247656

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 16539393) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is IJCJXGKVLDMERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O5S2/c20-14-10-12(7-8-15(14)21)22-17(24)11-28-19(25)13-4-1-2-5-16(13)23-30(26,27)18-6-3-9-29-18/h1-10,23H,11H2,(H,22,24).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 468.92 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 16539393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).