[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C22H26ClN3O6S — CID 2999038

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H26ClN3O6S/c1-16(22(28)24-18-5-7-19(8-6-18)26-11-13-31-14-12-26)32-21(27)15-25(2)33(29,30)20-9-3-17(23)4-10-20/h3-10,16H,11-15H2,1-2H3,(H,24,28)
InChIKeyISAHWWHIEVLAEH-UHFFFAOYSA-N
MW495.99 g/mol
LogP2.37
Rot. Bonds8

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 2999038) has the molecular formula C22H26ClN3O6S and a molecular weight of 495.99 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID2999038
Molecular FormulaC22H26ClN3O6S
Molecular Weight495.99 g/mol
Exact Mass495.12
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H26ClN3O6S/c1-16(22(28)24-18-5-7-19(8-6-18)26-11-13-31-14-12-26)32-21(27)15-25(2)33(29,30)20-9-3-17(23)4-10-20/h3-10,16H,11-15H2,1-2H3,(H,24,28)
InChIKeyISAHWWHIEVLAEH-UHFFFAOYSA-N
XLogP2.37
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 2999038) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is CC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is ISAHWWHIEVLAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O6S/c1-16(22(28)24-18-5-7-19(8-6-18)26-11-13-31-14-12-26)32-21(27)15-25(2)33(29,30)20-9-3-17(23)4-10-20/h3-10,16H,11-15H2,1-2H3,(H,24,28).
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 495.99 g/mol, XLogP of 2.37, 8 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] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 2999038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).