methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate

C26H34N2O5S — CID 55512905

IUPACmethyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C26H34N2O5S/c1-20(2)22-9-11-24(12-10-22)34(31,32)28-17-13-23(14-18-28)26(30)27(16-15-25(29)33-3)19-21-7-5-4-6-8-21/h4-12,20,23H,13-19H2,1-3H3
InChIKeyPJPYPWHAKNWKLC-UHFFFAOYSA-N
MW486.63 g/mol
LogP3.80
Rot. Bonds9

About methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate

methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate (PubChem CID 55512905) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate
PubChem CID55512905
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Namemethyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C26H34N2O5S/c1-20(2)22-9-11-24(12-10-22)34(31,32)28-17-13-23(14-18-28)26(30)27(16-15-25(29)33-3)19-21-7-5-4-6-8-21/h4-12,20,23H,13-19H2,1-3H3
InChIKeyPJPYPWHAKNWKLC-UHFFFAOYSA-N
XLogP3.80
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate
CID 55513989
1-(benzenesulfonyl)-N-benzyl-N-propylpiperidine-4-carboxamide
CID 26292200
1-(benzenesulfonyl)-N-benzyl-N-ethylpiperidine-4-carboxamide
CID 26415263
N-benzyl-1-(2,6-dichlorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 27826689
methyl 3-[benzyl-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]amino]propanoate
CID 55513242
methyl 3-[benzyl-[1-(3,5-dimethoxybenzoyl)piperidine-4-carbonyl]amino]propanoate
CID 55758858
1-(4-butan-2-ylphenyl)sulfonyl-N,N-diethylpiperidine-4-carboxamide
CID 86870457
methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate
CID 55820096
N-(1-methoxypropan-2-yl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 51144176
N-benzyl-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-propylpiperidine-4-carboxamide
CID 43020408
N-benzyl-N-ethyl-1-(3-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 71737574
N-benzyl-1-(2-fluorophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26292191

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate (CID 55512905) is methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate?
The InChIKey is PJPYPWHAKNWKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-20(2)22-9-11-24(12-10-22)34(31,32)28-17-13-23(14-18-28)26(30)27(16-15-25(29)33-3)19-21-7-5-4-6-8-21/h4-12,20,23H,13-19H2,1-3H3.
What are the key properties of methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate?
methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate has a molecular weight of 486.63 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 55512905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).