(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide

C23H27Cl2N3O3S — CID 100504416

IUPAC(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C23H27Cl2N3O3S/c24-21-6-3-7-22(25)20(21)16-32(30,31)28-14-4-5-17(15-28)23(29)26-18-8-10-19(11-9-18)27-12-1-2-13-27/h3,6-11,17H,1-2,4-5,12-16H2,(H,26,29)/t17-/m0/s1
InChIKeyUKSZJYPFALFCFF-KRWDZBQOSA-N
MW496.46 g/mol
LogP4.77
Rot. Bonds6

About (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide

(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide (PubChem CID 100504416) has the molecular formula C23H27Cl2N3O3S and a molecular weight of 496.46 g/mol. Its IUPAC name is (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
PubChem CID100504416
Molecular FormulaC23H27Cl2N3O3S
Molecular Weight496.46 g/mol
Exact Mass495.12
IUPAC Name(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C23H27Cl2N3O3S/c24-21-6-3-7-22(25)20(21)16-32(30,31)28-14-4-5-17(15-28)23(29)26-18-8-10-19(11-9-18)27-12-1-2-13-27/h3,6-11,17H,1-2,4-5,12-16H2,(H,26,29)/t17-/m0/s1
InChIKeyUKSZJYPFALFCFF-KRWDZBQOSA-N
XLogP4.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 100507734
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 99665851
(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 99667016
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 98054801
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 99667195
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 94013191
1-[(3-chlorophenyl)methylsulfonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 50808955
(3R)-N-(4-chlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641424
1-(4-fluorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 133166796
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 92641729
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43925169
1-[(4-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 50810963

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide (CID 100504416) is (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide is O=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
The InChIKey is UKSZJYPFALFCFF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3S/c24-21-6-3-7-22(25)20(21)16-32(30,31)28-14-4-5-17(15-28)23(29)26-18-8-10-19(11-9-18)27-12-1-2-13-27/h3,6-11,17H,1-2,4-5,12-16H2,(H,26,29)/t17-/m0/s1.
What are the key properties of (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide has a molecular weight of 496.46 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 100504416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).