[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate

C22H22N2O6S2 — CID 55320597

IUPAC[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCC(OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H22N2O6S2/c1-16(29-20(25)13-14-23-32(27,28)21-8-5-15-31-21)22(26)24-17-9-11-19(12-10-17)30-18-6-3-2-4-7-18/h2-12,15-16,23H,13-14H2,1H3,(H,24,26)
InChIKeyACZZWGIOJBYYBR-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.78
Rot. Bonds10

About [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 55320597) has the molecular formula C22H22N2O6S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID55320597
Molecular FormulaC22H22N2O6S2
Molecular Weight474.56 g/mol
Exact Mass474.09
IUPAC Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCC(OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H22N2O6S2/c1-16(29-20(25)13-14-23-32(27,28)21-8-5-15-31-21)22(26)24-17-9-11-19(12-10-17)30-18-6-3-2-4-7-18/h2-12,15-16,23H,13-14H2,1H3,(H,24,26)
InChIKeyACZZWGIOJBYYBR-UHFFFAOYSA-N
XLogP3.78
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836890
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 46646799
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 27456306
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate
CID 4597020
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 7909270
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 18274286
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 16543759
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 97067701
(2S)-N-(4-phenoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 2399708
(2R)-N-(4-phenoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 2399709
[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 24671323
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 43065296

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate (CID 55320597) is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate is CC(OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is ACZZWGIOJBYYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S2/c1-16(29-20(25)13-14-23-32(27,28)21-8-5-15-31-21)22(26)24-17-9-11-19(12-10-17)30-18-6-3-2-4-7-18/h2-12,15-16,23H,13-14H2,1H3,(H,24,26).
What are the key properties of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 474.56 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 55320597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).