methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate

C16H22N2O5S — CID 50947988

IUPACmethyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cccc(N(C)S(C)(=O)=O)c2)CC1
InChIInChI=1S/C16H22N2O5S/c1-17(24(3,21)22)14-6-4-5-13(11-14)15(19)18-9-7-12(8-10-18)16(20)23-2/h4-6,11-12H,7-10H2,1-3H3
InChIKeyAJCWQKQALSKGOM-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.11
Rot. Bonds4

About methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate

methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate (PubChem CID 50947988) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate
PubChem CID50947988
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Namemethyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cccc(N(C)S(C)(=O)=O)c2)CC1
InChIInChI=1S/C16H22N2O5S/c1-17(24(3,21)22)14-6-4-5-13(11-14)15(19)18-9-7-12(8-10-18)16(20)23-2/h4-6,11-12H,7-10H2,1-3H3
InChIKeyAJCWQKQALSKGOM-UHFFFAOYSA-N
XLogP1.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[3-(dimethylamino)benzoyl]pyrrolidine-3-carboxylate
CID 47340246
N-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 51094004
[3-(dimethylamino)phenyl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585104
methyl 1-[3-(cyclopropanecarbonylamino)benzoyl]piperidine-4-carboxylate
CID 51153861
methyl 1-[4-(dimethylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 51153899
methyl 1-(3-benzamidobenzoyl)piperidine-4-carboxylate
CID 3585170
methyl 1-(2-oxo-1H-pyridine-4-carbonyl)piperidine-4-carboxylate
CID 103762652
methyl 1-[3-(2-methylpropoxy)benzoyl]piperidine-4-carboxylate
CID 108731428
ethyl 1-[2-methoxy-5-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate
CID 30148619
methyl 1-(3-phenacylsulfanylbenzoyl)piperidine-4-carboxylate
CID 84558230
methyl 1-(4-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 61041768
[3-(dimethylamino)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584571

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate (CID 50947988) is methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cccc(N(C)S(C)(=O)=O)c2)CC1.
What is the InChIKey of methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate?
The InChIKey is AJCWQKQALSKGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-17(24(3,21)22)14-6-4-5-13(11-14)15(19)18-9-7-12(8-10-18)16(20)23-2/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate?
methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 50947988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).