methyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate

C15H20N2O5S — CID 4234809

IUPACmethyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C15H20N2O5S/c1-22-15(19)11-5-7-13(8-6-11)16-14(18)12-4-3-9-17(10-12)23(2,20)21/h5-8,12H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeyVWFROOXODCBUMF-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.08
Rot. Bonds4

About methyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate

methyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate (PubChem CID 4234809) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate
PubChem CID4234809
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Namemethyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C15H20N2O5S/c1-22-15(19)11-5-7-13(8-6-11)16-14(18)12-4-3-9-17(10-12)23(2,20)21/h5-8,12H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeyVWFROOXODCBUMF-UHFFFAOYSA-N
XLogP1.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-((2-(1-piperidinyl)acetyl)amino)benzoate
CID 3300
Ethyl 4-(butylamino)benzoate
CID 66746
Butyl 4-acetamidobenzoate
CID 2298826
Benzoic acid, 4-(3-chloro-2-ethylsulfonyl-2-methylpropionylamino)-, methyl ester
CID 534992
Paridocaine
CID 23551
N-Acetylprocaine
CID 151400
Methyl 4-[[2-[cyclohexyl(ethyl)amino]acetyl]amino]benzoate
CID 2338850
methyl 4-[(N-phenylglycyl)amino]benzoate
CID 2969765
Methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate
CID 4991943
Methyl 4-{[3-(4-benzyl-1-piperazinyl)propanoyl]amino}benzoate
CID 564104
4-[2-(4-Phenyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 600165
4-[2-(4-o-Tolyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 605044

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate (CID 4234809) is methyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1.
What is the InChIKey of methyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate?
The InChIKey is VWFROOXODCBUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-22-15(19)11-5-7-13(8-6-11)16-14(18)12-4-3-9-17(10-12)23(2,20)21/h5-8,12H,3-4,9-10H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate?
methyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate has a molecular weight of 340.40 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylsulfonylpiperidine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 4234809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).