methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate

C24H30N2O5S — CID 55816943

IUPACmethyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C24H30N2O5S/c1-18-13-19(2)15-26(14-18)32(29,30)22-11-9-21(10-12-22)24(28)25(17-23(27)31-3)16-20-7-5-4-6-8-20/h4-12,18-19H,13-17H2,1-3H3
InChIKeyQCPVUAWROBDGKH-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.17
Rot. Bonds7

About methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate

methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate (PubChem CID 55816943) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate
PubChem CID55816943
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Namemethyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C24H30N2O5S/c1-18-13-19(2)15-26(14-18)32(29,30)22-11-9-21(10-12-22)24(28)25(17-23(27)31-3)16-20-7-5-4-6-8-20/h4-12,18-19H,13-17H2,1-3H3
InChIKeyQCPVUAWROBDGKH-UHFFFAOYSA-N
XLogP3.17
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide
CID 9227332
N-benzyl-N-ethyl-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 9098528
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide
CID 55900495
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-N-(1-phenylethyl)benzamide
CID 46601304
N-benzyl-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 9098546
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
CID 9221043
methyl 6-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
CID 9221041
methyl 3-[benzyl-[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]propanoate
CID 55512994
methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate
CID 47956024
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate (CID 55816943) is methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate is COC(=O)CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1.
What is the InChIKey of methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate?
The InChIKey is QCPVUAWROBDGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-18-13-19(2)15-26(14-18)32(29,30)22-11-9-21(10-12-22)24(28)25(17-23(27)31-3)16-20-7-5-4-6-8-20/h4-12,18-19H,13-17H2,1-3H3.
What are the key properties of methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate?
methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate has a molecular weight of 458.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate is sourced from PubChem (CID 55816943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).