[2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

C22H33N3O6S — CID 2998561

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIInChI=1S/C22H33N3O6S/c1-17(2)15-23-21(26)16-31-22(27)19-14-18(32(28,29)25-8-4-3-5-9-25)6-7-20(19)24-10-12-30-13-11-24/h6-7,14,17H,3-5,8-13,15-16H2,1-2H3,(H,23,26)
InChIKeyGSBQTPRMYPOLSO-UHFFFAOYSA-N
MW467.59 g/mol
LogP1.63
Rot. Bonds8

About [2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2998561) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2998561
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIInChI=1S/C22H33N3O6S/c1-17(2)15-23-21(26)16-31-22(27)19-14-18(32(28,29)25-8-4-3-5-9-25)6-7-20(19)24-10-12-30-13-11-24/h6-7,14,17H,3-5,8-13,15-16H2,1-2H3,(H,23,26)
InChIKeyGSBQTPRMYPOLSO-UHFFFAOYSA-N
XLogP1.63
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Morpholinyl)-5-(1-piperidinylsulfonyl)benzoic acid
CID 2433199
5-(Dimethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid
CID 2512653
Methyl 2-(4-acetamidobenzenesulfonamido)benzoate
CID 726578
2-{[2-Methyl-5-(4-morpholinylsulfonyl)benzoyl]amino}benzoic acid
CID 1251752
5-(Diethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid
CID 2577517
2-(Morpholin-4-yl)-5-(morpholine-4-sulfonyl)benzoic acid
CID 4961661
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
[2-(Benzylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 2118587
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
CID 2119081
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338052

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (CID 2998561) is [2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is CC(C)CNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is GSBQTPRMYPOLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-17(2)15-23-21(26)16-31-22(27)19-14-18(32(28,29)25-8-4-3-5-9-25)6-7-20(19)24-10-12-30-13-11-24/h6-7,14,17H,3-5,8-13,15-16H2,1-2H3,(H,23,26).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 467.59 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2998561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).