1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide

C18H27N3O3S — CID 50946769

IUPAC1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C18H27N3O3S/c1-25(23,24)21-12-8-16(9-13-21)18(22)19-14-15-4-6-17(7-5-15)20-10-2-3-11-20/h4-7,16H,2-3,8-14H2,1H3,(H,19,22)
InChIKeyBKNZDQDKSYLVCA-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.57
Rot. Bonds5

About 1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide

1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 50946769) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
PubChem CID50946769
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C18H27N3O3S/c1-25(23,24)21-12-8-16(9-13-21)18(22)19-14-15-4-6-17(7-5-15)20-10-2-3-11-20/h4-7,16H,2-3,8-14H2,1H3,(H,19,22)
InChIKeyBKNZDQDKSYLVCA-UHFFFAOYSA-N
XLogP1.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 35614544
1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 30392390
1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 99958010
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 47042053
1-N,1-N-diethyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-1,4-dicarboxamide
CID 46473963
1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 30087660
N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110405067
N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 100610781
1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 70702727
N-[(3-chlorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603278
N-[(4-morpholin-4-ylphenyl)methyl]cyclohexanecarboxamide
CID 110405120
1-benzylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 28636356

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide (CID 50946769) is 1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is BKNZDQDKSYLVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-25(23,24)21-12-8-16(9-13-21)18(22)19-14-15-4-6-17(7-5-15)20-10-2-3-11-20/h4-7,16H,2-3,8-14H2,1H3,(H,19,22).
What are the key properties of 1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 365.50 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 50946769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).