[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate

C24H29N3O6S — CID 42974485

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H29N3O6S/c1-18(23(28)25-20-7-9-21(10-8-20)26-13-15-32-16-14-26)33-24(29)19-5-4-6-22(17-19)34(30,31)27-11-2-3-12-27/h4-10,17-18H,2-3,11-16H2,1H3,(H,25,28)
InChIKeyYMAIFVVVSZOEET-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.49
Rot. Bonds7

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 42974485) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID42974485
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C24H29N3O6S/c1-18(23(28)25-20-7-9-21(10-8-20)26-13-15-32-16-14-26)33-24(29)19-5-4-6-22(17-19)34(30,31)27-11-2-3-12-27/h4-10,17-18H,2-3,11-16H2,1H3,(H,25,28)
InChIKeyYMAIFVVVSZOEET-UHFFFAOYSA-N
XLogP2.49
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7376547
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521687
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 5029148
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699481
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981246
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313766
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981244
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 41072011
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42900643

Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 42974485) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is YMAIFVVVSZOEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-18(23(28)25-20-7-9-21(10-8-20)26-13-15-32-16-14-26)33-24(29)19-5-4-6-22(17-19)34(30,31)27-11-2-3-12-27/h4-10,17-18H,2-3,11-16H2,1H3,(H,25,28).
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 487.58 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 42974485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).