methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate

C26H31N3O6S — CID 3601748

IUPACmethyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C26H31N3O6S/c1-18-9-11-20(12-10-18)36(33,34)28-16-13-19(14-17-28)25(31)29-15-5-8-23(29)24(30)27-22-7-4-3-6-21(22)26(32)35-2/h3-4,6-7,9-12,19,23H,5,8,13-17H2,1-2H3,(H,27,30)
InChIKeyWVYPVJHAXTUFGY-UHFFFAOYSA-N
MW513.62 g/mol
LogP2.81
Rot. Bonds6

About methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate

methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 3601748) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate
PubChem CID3601748
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Namemethyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C26H31N3O6S/c1-18-9-11-20(12-10-18)36(33,34)28-16-13-19(14-17-28)25(31)29-15-5-8-23(29)24(30)27-22-7-4-3-6-21(22)26(32)35-2/h3-4,6-7,9-12,19,23H,5,8,13-17H2,1-2H3,(H,27,30)
InChIKeyWVYPVJHAXTUFGY-UHFFFAOYSA-N
XLogP2.81
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

(2R)-N-(4-fluorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 92508644
methyl 2-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1075443
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1326683
N-(3,4-dimethylphenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 3619605
1-(4-methylphenyl)sulfonyl-N-[2-(propan-2-ylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 100648054
1-(4-methylphenyl)sulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 26905327
N-[2-(azepane-1-carbonyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100648831
dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 55341691
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 3378356
1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide
CID 3787269
methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 4279924
methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302720

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate (CID 3601748) is methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is WVYPVJHAXTUFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-18-9-11-20(12-10-18)36(33,34)28-16-13-19(14-17-28)25(31)29-15-5-8-23(29)24(30)27-22-7-4-3-6-21(22)26(32)35-2/h3-4,6-7,9-12,19,23H,5,8,13-17H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate?
methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 513.62 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 3601748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).