1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide

C20H28N4O5S — CID 56544322

IUPAC1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H28N4O5S/c1-21-20(27)17-10-6-12-24(17)18(25)13-22-19(26)15-7-5-11-23(14-15)30(28,29)16-8-3-2-4-9-16/h2-4,8-9,15,17H,5-7,10-14H2,1H3,(H,21,27)(H,22,26)
InChIKeyJYEDJUCIBFYBOJ-UHFFFAOYSA-N
MW436.53 g/mol
LogP-0.06
Rot. Bonds6

About 1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide

1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide (PubChem CID 56544322) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide
PubChem CID56544322
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H28N4O5S/c1-21-20(27)17-10-6-12-24(17)18(25)13-22-19(26)15-7-5-11-23(14-15)30(28,29)16-8-3-2-4-9-16/h2-4,8-9,15,17H,5-7,10-14H2,1H3,(H,21,27)(H,22,26)
InChIKeyJYEDJUCIBFYBOJ-UHFFFAOYSA-N
XLogP-0.06
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 56533945
(3S)-1-(benzenesulfonyl)-N-pentylpiperidine-3-carboxamide
CID 38767342
(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
1-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]piperidine-3-carboxamide
CID 134025693
(3S)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 41129511
(3R)-1-(benzenesulfonyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 41129510
N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 133167771
1-(benzenesulfonyl)-N-[3-(2-hydroxyethoxy)propyl]piperidine-3-carboxamide
CID 75451639
(3R)-N-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 95828955
1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 47140984

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide (CID 56544322) is 1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide is CNC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide?
The InChIKey is JYEDJUCIBFYBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-21-20(27)17-10-6-12-24(17)18(25)13-22-19(26)15-7-5-11-23(14-15)30(28,29)16-8-3-2-4-9-16/h2-4,8-9,15,17H,5-7,10-14H2,1H3,(H,21,27)(H,22,26).
What are the key properties of 1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide?
1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide has a molecular weight of 436.53 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide is sourced from PubChem (CID 56544322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).