[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

C21H25N3O6S — CID 2998821

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
SMILESCC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H25N3O6S/c1-15(30-21(26)16-4-3-5-18(14-16)23-31(2,27)28)20(25)22-17-6-8-19(9-7-17)24-10-12-29-13-11-24/h3-9,14-15,23H,10-13H2,1-2H3,(H,22,25)
InChIKeyUWRANEOUFWFWAI-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.08
Rot. Bonds7

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate (PubChem CID 2998821) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
PubChem CID2998821
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
SMILESCC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H25N3O6S/c1-15(30-21(26)16-4-3-5-18(14-16)23-31(2,27)28)20(25)22-17-6-8-19(9-7-17)24-10-12-29-13-11-24/h3-9,14-15,23H,10-13H2,1-2H3,(H,22,25)
InChIKeyUWRANEOUFWFWAI-UHFFFAOYSA-N
XLogP2.08
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2371360
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2481637
[2-Oxo-2-(pentan-2-ylamino)ethyl] 3-(methanesulfonamido)benzoate
CID 3952899
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 4034846
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 16392702
N-[(5R,14R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(21),7,9,11(22),17,19-hexaen-19-yl]-N-methylmethanesulfonamide
CID 44433593
3-[4-(4-Methyl-piperazine-1-sulfonyl)-benzoylamino]-benzoic acid methyl ester
CID 655078
4-Methyl-benzoic acid (2-morpholin-4-yl-phenylcarbamoyl)-methyl ester
CID 978518
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
Carbamoylmethyl 3-(2-phenylethenesulfonamido)benzoate
CID 2127405
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2355337

Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate (CID 2998821) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate is CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The InChIKey is UWRANEOUFWFWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-15(30-21(26)16-4-3-5-18(14-16)23-31(2,27)28)20(25)22-17-6-8-19(9-7-17)24-10-12-29-13-11-24/h3-9,14-15,23H,10-13H2,1-2H3,(H,22,25).
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate has a molecular weight of 447.51 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 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-(methanesulfonamido)benzoate is sourced from PubChem (CID 2998821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).