N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide

C24H21N3O5S — CID 46946330

IUPACN-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide
SMILESO=C(NC1CN(S(=O)(=O)c2ccccc2)CC=C1c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21N3O5S/c28-24(19-11-13-20(14-12-19)27(29)30)25-23-17-26(33(31,32)21-9-5-2-6-10-21)16-15-22(23)18-7-3-1-4-8-18/h1-15,23H,16-17H2,(H,25,28)
InChIKeyVASSKRKQQCECHN-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.48
Rot. Bonds6

About N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide

N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide (PubChem CID 46946330) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide
PubChem CID46946330
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC NameN-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide
SMILESO=C(NC1CN(S(=O)(=O)c2ccccc2)CC=C1c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21N3O5S/c28-24(19-11-13-20(14-12-19)27(29)30)25-23-17-26(33(31,32)21-9-5-2-6-10-21)16-15-22(23)18-7-3-1-4-8-18/h1-15,23H,16-17H2,(H,25,28)
InChIKeyVASSKRKQQCECHN-UHFFFAOYSA-N
XLogP3.48
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 19324632
2-chloro-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide
CID 108559903
3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide
CID 108562893
N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide
CID 51065931
1-(4-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine
CID 101053011
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89238635
4-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 60549411

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide (CID 46946330) is N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide is O=C(NC1CN(S(=O)(=O)c2ccccc2)CC=C1c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide?
The InChIKey is VASSKRKQQCECHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c28-24(19-11-13-20(14-12-19)27(29)30)25-23-17-26(33(31,32)21-9-5-2-6-10-21)16-15-22(23)18-7-3-1-4-8-18/h1-15,23H,16-17H2,(H,25,28).
What are the key properties of N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide?
N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide has a molecular weight of 463.52 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 46946330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).