methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate

C21H32N2O5S — CID 55820096

IUPACmethyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C21H32N2O5S/c1-16(2)15-22(12-11-20(24)28-4)21(25)18-5-7-19(8-6-18)29(26,27)23-13-9-17(3)10-14-23/h5-8,16-17H,9-15H2,1-4H3
InChIKeySUCRUXORCGYYKY-UHFFFAOYSA-N
MW424.56 g/mol
LogP2.77
Rot. Bonds8

About methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate (PubChem CID 55820096) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate
PubChem CID55820096
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Namemethyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C21H32N2O5S/c1-16(2)15-22(12-11-20(24)28-4)21(25)18-5-7-19(8-6-18)29(26,27)23-13-9-17(3)10-14-23/h5-8,16-17H,9-15H2,1-4H3
InChIKeySUCRUXORCGYYKY-UHFFFAOYSA-N
XLogP2.77
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[(2-chloro-5-morpholin-4-ylsulfonylbenzoyl)-(2-methylpropyl)amino]propanoate
CID 55890902
N-methoxy-N-methyl-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 17402330
methyl 3-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate
CID 55512905
N-benzyl-N-ethyl-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 9098528
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 8983500
N-(4-methyl-2-morpholin-4-ylpentyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 24633664
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide
CID 119987844
methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate
CID 55891926
methyl 3-[[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]-(2-methylpropyl)amino]propanoate
CID 55890650
4-(3-methylbutoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 4948201
N-[2-[acetyl(2-methylpropyl)amino]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 113052548

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate (CID 55820096) is methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is SUCRUXORCGYYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-16(2)15-22(12-11-20(24)28-4)21(25)18-5-7-19(8-6-18)29(26,27)23-13-9-17(3)10-14-23/h5-8,16-17H,9-15H2,1-4H3.
What are the key properties of methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 424.56 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 55820096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).