1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide

C20H29N3O4S — CID 2450240

IUPAC1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1
InChIInChI=1S/C20H29N3O4S/c1-16-5-7-18(8-6-16)28(26,27)23-14-9-17(10-15-23)20(25)21-11-3-13-22-12-2-4-19(22)24/h5-8,17H,2-4,9-15H2,1H3,(H,21,25)
InChIKeyOWBQNQZDZKXJSZ-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.52
Rot. Bonds7

About 1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide

1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 2450240) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID2450240
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1
InChIInChI=1S/C20H29N3O4S/c1-16-5-7-18(8-6-16)28(26,27)23-14-9-17(10-15-23)20(25)21-11-3-13-22-12-2-4-19(22)24/h5-8,17H,2-4,9-15H2,1H3,(H,21,25)
InChIKeyOWBQNQZDZKXJSZ-UHFFFAOYSA-N
XLogP1.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide (CID 2450240) is 1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is OWBQNQZDZKXJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-16-5-7-18(8-6-16)28(26,27)23-14-9-17(10-15-23)20(25)21-11-3-13-22-12-2-4-19(22)24/h5-8,17H,2-4,9-15H2,1H3,(H,21,25).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 2450240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).