N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide

C20H29N3O4S — CID 55900486

IUPACN-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C20H29N3O4S/c1-28(26,27)15-17-6-4-16(5-7-17)14-21-19(24)18-8-12-23(13-9-18)20(25)22-10-2-3-11-22/h4-7,18H,2-3,8-15H2,1H3,(H,21,24)
InChIKeyHLRDFFGTMYFZGZ-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.78
Rot. Bonds5

About N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide

N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide (PubChem CID 55900486) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
PubChem CID55900486
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC NameN-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)Cc1ccc(CNC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C20H29N3O4S/c1-28(26,27)15-17-6-4-16(5-7-17)14-21-19(24)18-8-12-23(13-9-18)20(25)22-10-2-3-11-22/h4-7,18H,2-3,8-15H2,1H3,(H,21,24)
InChIKeyHLRDFFGTMYFZGZ-UHFFFAOYSA-N
XLogP1.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide (CID 55900486) is N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide is CS(=O)(=O)Cc1ccc(CNC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The InChIKey is HLRDFFGTMYFZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-28(26,27)15-17-6-4-16(5-7-17)14-21-19(24)18-8-12-23(13-9-18)20(25)22-10-2-3-11-22/h4-7,18H,2-3,8-15H2,1H3,(H,21,24).
What are the key properties of N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 55900486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).