methyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate

C21H26N2O5S — CID 2810085

IUPACmethyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1N1CCOCC1
InChIInChI=1S/C21H26N2O5S/c1-15(2)16-4-7-18(8-5-16)29(25,26)22-17-6-9-20(19(14-17)21(24)27-3)23-10-12-28-13-11-23/h4-9,14-15,22H,10-13H2,1-3H3
InChIKeyYJQQDUDASWPWOZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.23
Rot. Bonds6

About methyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate

methyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate (PubChem CID 2810085) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
PubChem CID2810085
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1N1CCOCC1
InChIInChI=1S/C21H26N2O5S/c1-15(2)16-4-7-18(8-5-16)29(25,26)22-17-6-9-20(19(14-17)21(24)27-3)23-10-12-28-13-11-23/h4-9,14-15,22H,10-13H2,1-3H3
InChIKeyYJQQDUDASWPWOZ-UHFFFAOYSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate (CID 2810085) is methyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate is COC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1N1CCOCC1.
What is the InChIKey of methyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate?
The InChIKey is YJQQDUDASWPWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(2)16-4-7-18(8-5-16)29(25,26)22-17-6-9-20(19(14-17)21(24)27-3)23-10-12-28-13-11-23/h4-9,14-15,22H,10-13H2,1-3H3.
What are the key properties of methyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate?
methyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-morpholin-4-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2810085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).