methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate

C21H32N2O5S — CID 9221043

IUPACmethyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C21H32N2O5S/c1-16-13-17(2)15-23(14-16)29(26,27)19-10-8-18(9-11-19)21(25)22-12-6-4-5-7-20(24)28-3/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,22,25)/t16-,17-/m1/s1
InChIKeyKTFRRUUIUMDWQZ-IAGOWNOFSA-N
MW424.56 g/mol
LogP2.82
Rot. Bonds9

About methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate

methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate (PubChem CID 9221043) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
PubChem CID9221043
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Namemethyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C21H32N2O5S/c1-16-13-17(2)15-23(14-16)29(26,27)19-10-8-18(9-11-19)21(25)22-12-6-4-5-7-20(24)28-3/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,22,25)/t16-,17-/m1/s1
InChIKeyKTFRRUUIUMDWQZ-IAGOWNOFSA-N
XLogP2.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate with MolForge

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Related Compounds

methyl 6-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
CID 9221041
N-butyl-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 9414256
methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate
CID 8698092
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]benzamide
CID 55811580
N-(3-aminobutyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 119499240
methyl 6-[(4-sulfamoylbenzoyl)amino]hexanoate
CID 25181352
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide
CID 55549044
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 7925561
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407992
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407954
N-butyl-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 8874372

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate (CID 9221043) is methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1.
What is the InChIKey of methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate?
The InChIKey is KTFRRUUIUMDWQZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-16-13-17(2)15-23(14-16)29(26,27)19-10-8-18(9-11-19)21(25)22-12-6-4-5-7-20(24)28-3/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,22,25)/t16-,17-/m1/s1.
What are the key properties of methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate?
methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate has a molecular weight of 424.56 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate is sourced from PubChem (CID 9221043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).