methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate

C25H29N3O6S — CID 45354290

IUPACmethyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)C1
InChIInChI=1S/C25H29N3O6S/c1-34-25(31)19-4-2-14-27(17-19)35(32,33)22-12-8-20(9-13-22)26-23(29)16-18-6-10-21(11-7-18)28-15-3-5-24(28)30/h6-13,19H,2-5,14-17H2,1H3,(H,26,29)
InChIKeyFMKUWLQRWGROMO-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.57
Rot. Bonds7

About methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate

methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 45354290) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID45354290
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Namemethyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)C1
InChIInChI=1S/C25H29N3O6S/c1-34-25(31)19-4-2-14-27(17-19)35(32,33)22-12-8-20(9-13-22)26-23(29)16-18-6-10-21(11-7-18)28-15-3-5-24(28)30/h6-13,19H,2-5,14-17H2,1H3,(H,26,29)
InChIKeyFMKUWLQRWGROMO-UHFFFAOYSA-N
XLogP2.57
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate with MolForge

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Related Compounds

(3R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-N-pyridin-4-ylpiperidine-3-carboxamide
CID 41024996
1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 29105012
1-(4-chlorophenyl)sulfonyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 24626125
N-(4-methoxyphenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9042283
(3R)-N-cyclohexyl-1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 41062070
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9303488
(3S)-N-cyclohexyl-N-methyl-1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 41024792
2-(4-methylphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17312033
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
2-(4-fluorophenyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 7687249
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
1-(5-methylthiophen-2-yl)sulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 24641470

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate (CID 45354290) is methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate is COC(=O)C1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)C1.
What is the InChIKey of methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is FMKUWLQRWGROMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-34-25(31)19-4-2-14-27(17-19)35(32,33)22-12-8-20(9-13-22)26-23(29)16-18-6-10-21(11-7-18)28-15-3-5-24(28)30/h6-13,19H,2-5,14-17H2,1H3,(H,26,29).
What are the key properties of methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate?
methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 45354290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).