N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide

C22H23N3O3S — CID 9159404

IUPACN-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2cccnc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H23N3O3S/c1-25(2)19-12-10-17(11-13-19)21(29(27,28)20-8-4-3-5-9-20)16-24-22(26)18-7-6-14-23-15-18/h3-15,21H,16H2,1-2H3,(H,24,26)/t21-/m1/s1
InChIKeyQELYVGCYPPWURV-OAQYLSRUSA-N
MW409.51 g/mol
LogP3.09
Rot. Bonds7

About N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide

N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 9159404) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide
PubChem CID9159404
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2cccnc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H23N3O3S/c1-25(2)19-12-10-17(11-13-19)21(29(27,28)20-8-4-3-5-9-20)16-24-22(26)18-7-6-14-23-15-18/h3-15,21H,16H2,1-2H3,(H,24,26)/t21-/m1/s1
InChIKeyQELYVGCYPPWURV-OAQYLSRUSA-N
XLogP3.09
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-3-(dimethylamino)benzamide
CID 42272406
N-[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]benzamide
CID 9153361
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-3-methylbenzamide
CID 9159372
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 9159203
N-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-pyridin-3-ylethyl]pyridine-3-carboxamide
CID 9157955
N-[(2S)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]pyridine-4-carboxamide
CID 9153775
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylbenzamide
CID 9159358
N-[(2R)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylbenzamide
CID 9159352
N-[2-(benzenesulfonyl)-2-(furan-2-yl)ethyl]pyridine-3-carboxamide
CID 110315139
N-[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-3-methylbenzamide
CID 9153392
N-[2-(4-chlorophenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 21002140
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 9155547

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide (CID 9159404) is N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide is CN(C)c1ccc([C@@H](CNC(=O)c2cccnc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is QELYVGCYPPWURV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-25(2)19-12-10-17(11-13-19)21(29(27,28)20-8-4-3-5-9-20)16-24-22(26)18-7-6-14-23-15-18/h3-15,21H,16H2,1-2H3,(H,24,26)/t21-/m1/s1.
What are the key properties of N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide?
N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 9159404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).