[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

C25H26N2O7S — CID 55466987

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCC(OC(=O)c1occc1CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H26N2O7S/c1-18(24(28)26-20-7-9-21(10-8-20)27-12-15-32-16-13-27)34-25(29)23-19(11-14-33-23)17-35(30,31)22-5-3-2-4-6-22/h2-11,14,18H,12-13,15-17H2,1H3,(H,26,28)
InChIKeyBWXYROFAIBXTOQ-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.27
Rot. Bonds8

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55466987) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55466987
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCC(OC(=O)c1occc1CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H26N2O7S/c1-18(24(28)26-20-7-9-21(10-8-20)27-12-15-32-16-13-27)34-25(29)23-19(11-14-33-23)17-35(30,31)22-5-3-2-4-6-22/h2-11,14,18H,12-13,15-17H2,1H3,(H,26,28)
InChIKeyBWXYROFAIBXTOQ-UHFFFAOYSA-N
XLogP3.27
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466137
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55466315
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42974485
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 42899760
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 42974506
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 25340239
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7261537
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7376547
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
CID 7149760
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324450

Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55466987) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is CC(OC(=O)c1occc1CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is BWXYROFAIBXTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-18(24(28)26-20-7-9-21(10-8-20)27-12-15-32-16-13-27)34-25(29)23-19(11-14-33-23)17-35(30,31)22-5-3-2-4-6-22/h2-11,14,18H,12-13,15-17H2,1H3,(H,26,28).
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55466987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).