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

C19H29N3O3S — CID 35614544

IUPAC1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C19H29N3O3S/c1-2-26(24,25)22-13-9-17(10-14-22)19(23)20-15-16-5-7-18(8-6-16)21-11-3-4-12-21/h5-8,17H,2-4,9-15H2,1H3,(H,20,23)
InChIKeyHSVHYLUHGSJACW-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.96
Rot. Bonds6

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

1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 35614544) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
PubChem CID35614544
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C19H29N3O3S/c1-2-26(24,25)22-13-9-17(10-14-22)19(23)20-15-16-5-7-18(8-6-16)21-11-3-4-12-21/h5-8,17H,2-4,9-15H2,1H3,(H,20,23)
InChIKeyHSVHYLUHGSJACW-UHFFFAOYSA-N
XLogP1.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.96
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-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 50946769
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
1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 70702727
1-benzylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 28636356
1-N,1-N-diethyl-4-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-1,4-dicarboxamide
CID 46473963
N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110405067
1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 39690338
N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 100610781
N-[(4-morpholin-4-ylphenyl)methyl]cyclohexanecarboxamide
CID 110405120
1-[(3-chlorophenyl)methylsulfonyl]-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 53283856
N-[(4-piperidin-1-ylphenyl)methyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 92682536

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide (CID 35614544) is 1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is HSVHYLUHGSJACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-2-26(24,25)22-13-9-17(10-14-22)19(23)20-15-16-5-7-18(8-6-16)21-11-3-4-12-21/h5-8,17H,2-4,9-15H2,1H3,(H,20,23).
What are the key properties of 1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 35614544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).