1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide

C24H30ClN3O3S — CID 99958010

IUPAC1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C24H30ClN3O3S/c25-23-6-2-1-5-21(23)18-32(30,31)28-15-11-20(12-16-28)24(29)26-17-19-7-9-22(10-8-19)27-13-3-4-14-27/h1-2,5-10,20H,3-4,11-18H2,(H,26,29)
InChIKeyDZHPZNJUXXDQRS-UHFFFAOYSA-N
MW476.04 g/mol
LogP3.80
Rot. Bonds7

About 1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide

1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 99958010) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
PubChem CID99958010
Molecular FormulaC24H30ClN3O3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC Name1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C24H30ClN3O3S/c25-23-6-2-1-5-21(23)18-32(30,31)28-15-11-20(12-16-28)24(29)26-17-19-7-9-22(10-8-19)27-13-3-4-14-27/h1-2,5-10,20H,3-4,11-18H2,(H,26,29)
InChIKeyDZHPZNJUXXDQRS-UHFFFAOYSA-N
XLogP3.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.04
LogP ≤ 53.80
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-benzylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 28636356
1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 50946769
1-[(3-chlorophenyl)methylsulfonyl]-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 53283856
1-[(2-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 28637020
1-[(2-chlorophenyl)methylsulfonyl]-N-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 53283399
1-[(2-chlorophenyl)methylsulfonyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide
CID 43909904
N-[(2-chlorophenyl)methyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3448161
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 53283175
1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 70702727
N-[(4-chlorophenyl)methyl]-1-phenylpiperidine-4-carboxamide
CID 17152448

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide (CID 99958010) is 1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide is O=C(NCc1ccc(N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is DZHPZNJUXXDQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c25-23-6-2-1-5-21(23)18-32(30,31)28-15-11-20(12-16-28)24(29)26-17-19-7-9-22(10-8-19)27-13-3-4-14-27/h1-2,5-10,20H,3-4,11-18H2,(H,26,29).
What are the key properties of 1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide?
1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 476.04 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 99958010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).