methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate

C22H28N2O4S — CID 137461118

IUPACmethyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(NS(C)(=O)=O)C1Cc1cccc(-c2cccc(C)c2)c1
InChIInChI=1S/C22H28N2O4S/c1-16-7-4-9-18(13-16)19-10-5-8-17(14-19)15-21-20(23-29(3,26)27)11-6-12-24(21)22(25)28-2/h4-5,7-10,13-14,20-21,23H,6,11-12,15H2,1-3H3
InChIKeyKJSDOFXKFQNCBK-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.35
Rot. Bonds5

About methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate

methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 137461118) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID137461118
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Namemethyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(NS(C)(=O)=O)C1Cc1cccc(-c2cccc(C)c2)c1
InChIInChI=1S/C22H28N2O4S/c1-16-7-4-9-18(13-16)19-10-5-8-17(14-19)15-21-20(23-29(3,26)27)11-6-12-24(21)22(25)28-2/h4-5,7-10,13-14,20-21,23H,6,11-12,15H2,1-3H3
InChIKeyKJSDOFXKFQNCBK-UHFFFAOYSA-N
XLogP3.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3R)-3-(methanesulfonamido)-2-[(3-pyridin-4-ylphenyl)methyl]piperidine-1-carboxylate
CID 137461805
methyl 3-(methanesulfonamido)-2-[[3-(2-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
CID 137462140
(2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxamide
CID 137461154
methyl 2-[(3-fluorophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137469744
methyl (2S,3S)-2-[(3-iodophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460970
2-methoxyethyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460911
phenyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461708
cyclopropyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461302
cyclopropylmethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461385
cyclohexyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460644
2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461277
methyl 3-(dimethylsulfamoylamino)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137462046

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate (CID 137461118) is methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate is COC(=O)N1CCCC(NS(C)(=O)=O)C1Cc1cccc(-c2cccc(C)c2)c1.
What is the InChIKey of methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is KJSDOFXKFQNCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-7-4-9-18(13-16)19-10-5-8-17(14-19)15-21-20(23-29(3,26)27)11-6-12-24(21)22(25)28-2/h4-5,7-10,13-14,20-21,23H,6,11-12,15H2,1-3H3.
What are the key properties of methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate?
methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 416.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137461118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).